Reaction mass of 1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]ethyl]-N,N-dimethyl- & chloride

Endpoint summary

Description of key information

Appearance:

On the basis of physical observation and using the sense of smell,Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridewas determine to be a yellow lustrous liquid.

Melting point:

The Freezing point determination ofReaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridewas done using crushed ice and salt. No freezing was observed up to – 9.23 °C. Hence, the freezing point was inferred to be less than -9.23 °C at 977 hPa.

Boiling Point:

The boiling point determination of Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and boiling point was determine to be 138.0°C at 977.0 hPa.

Density:

The density of Test itemReaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined following OECD guideline 109 and according to the method recommended in the International Pharmacopoeia, fourth Edition, 2014/OECD guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]/ OECD guideline 109 and according to the method adapted from ASTM D 854-02. The mean density of the test item was determine to be 1.1293 g/cm³ at 20°C and 974.15 hPa.

Particle size distribution:

The study does not need to be conducted because the substance is marketed or used in a non solid or granular form. On the basis of physical observation and using the sense of smell,Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridewas determine to be a yellow lustrous liquid.

Vapour pressure:

The estimated vapour pressure of Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride at 25 deg C was 1.23E-19 Pa.

Partition coefficient:

The partition Coefficient n-octanol/water of chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 472 mg/l(calculated according to its density). The pH of test substance was 5.3. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Toluene, Ethylbenzene, Naphthalene, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined to be 1.5924 ± 0.002 at 25°C. On the basis of this value, the test substance Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride can be considered to be hydrophilic in nature.

Water solubility:

The water solubilitydetermination of test item Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was done by spectrophotometric method. The water solubility was determine to be 109002.4 mg/L at 25°C.

Surface tension:

Based on the data from ACD labs, surface tension for Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was predicted to be 0.0508 N/m.

Flash point:

The flash point determination of Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and Flash point flash point was determine to be 120.3°C at 975.7 hPa.

Auto flammability:

Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that  [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride is not auto-flammable.

Flammability:

Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridedoes not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was considered non-flammable.

Explosiveness:

The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.

Oxidizing properties:

The study does not need to be conducted because the substance is a liquid.

pH:

The pH determination of test item Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was done as per the test guideline OECD 122. The mean pH of the test solution was determined with the help of digital pH meter. The mean pH was determine to be 2.10 at 25.4 °C.

Viscosity:

Kinematic viscosity (experimental) of Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride at 20°C and 40°C is 54.1671 mm²/sec and 46.2631mm²/s,respectively.

Dynamic viscosity (calculated) of Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chlorideat 20°C and 40°C is 61.1709 mPa.S and 52.2449 mPa.S, respectively.

Additional information

Appearance:

On the basis of physical observation and using the sense of smell,Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridewas determine to be a yellow lustrous liquid.

Melting point:

The Freezing point determination ofReaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridewas done using crushed ice and salt. No freezing was observed up to – 9.23 °C. Hence, the freezing point was inferred to be less than -9.23 °C at 977 hPa.

Boiling Point:

The boiling point determination of Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and boiling point was determine to be 138.0°C at 977.0 hPa.

Density:

The density of Test itemReaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridewas determined following OECD guideline 109 and according to the method recommended in the International Pharmacopoeia, fourth Edition, 2014/OECD guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]/ OECD guideline 109 and according to the method adapted from ASTM D 854-02. The mean density of the test item was determine to be 1.1293 g/cm³ at 20°C and 974.15 hPa.

Particle size distribution:

The study does not need to be conducted because the substance is marketed or used in a non solid or granular form. On the basis of physical observation and using the sense of smell,Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridewas determine to be a yellow lustrous liquid.

Vapour pressure:

Modified Grain method was used to estimate the vapour pressure of [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 - cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride (CAS No. 78181 -99 - 4) using MPBPVP v1.43 of EPI SUITE.

The estimated vapour pressure of [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 - cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride (CAS No. 78181 -99 -4) at 25 deg C was 1.23E-19 Pa.

Partition coefficient:

The partition Coefficient n-octanol/water of chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 472 mg/l(calculated according to its density). The pH of test substance was 5.3. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Toluene, Ethylbenzene, Naphthalene, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was determined to be 1.5924 ± 0.002 at 25°C. On the basis of this value, the test substance Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride can be considered to be hydrophilic in nature.

Water solubility:

The water solubility determination of test item Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was done as per the OECD

guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of ([2 -[[2 -cyano-3 -[4 -

(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium

chloride in water was determine to be 109002.4 mg/L at 25°C.

From this solubility value it is concluded that chemical Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride of is very soluble in water.

Surface tension:

Based on the data from ACD labs, surface tension for Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was predicted to be 0.0508 N/m.

Flash point:

The flash point determination of Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and Flash point flash point was determine to be 120.3°C at 975.7 hPa.

Auto flammability:

Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that  [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride is not auto-flammable.

Flammability:

Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridedoes not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was considered non-flammable.

Explosiveness:

The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.

Oxidizing properties:

The study does not need to be conducted because the substance is a liquid.

pH:

The pH determination of test item Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloride was done as per the test guideline OECD 122. The mean pH of the test solution was determined with the help of digital pH meter. The mean pH was determine to be 2.10 at 25.4 °C.

Viscosity:

The viscosity determination of Test item Reaction mass of 1-​Propanaminium, 3-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​-​N-​[2-​[[2-​cyano-​3-​[4-​(diethylamino)​phenyl]​-​1-​oxo-​2-​propen-​1-​yl]​oxy]​ethyl]​-​N,​N-​dimethyl-​ & chloridewas done as per the test guideline OECD 114 using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of Test item at 20°C and 40°C is 54.1671 mm²/sec and 46.2631 mm²/s, respectively. Dynamic viscosity (calculated) of Test item at 20°C and 40°C is 61.1709 mPa.S and 52.2449 mPa.S, respectively.