Tetrabutylammonium bromide

Endpoint summary

Description of key information

Appearance:

On the basis of physical observation and using the sense of smell, the test chemical was observed to be white coloured solid in appearance.

Melting point:

The melting point determination of test substance was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The melting point was determine to be in the range from 90-95°C at 972.2hPa.

Boiling Point:

The boiling point determination of test substance was done as per the test guideline OECD 103. The method followed was according toSiwoloboff. The boiling point was found to be 144.3 °C at 969.4 hPa.

Density:

The bulk density and tap density was determined for the test substance following the standard method recommended in the International Pharmacopoeia, fourth Edition, 2014.The bulk density was determined to be 0.5263 g/cm³and the tap density was observed to be 0.5263 g/cm³at 30.5 °C.

Particle size distribution:

The particle size distribution of test substance was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 106 micron.

Vapour pressure:

The predicted value of the vapour pressure test chemical by the EPI Suite model was 0.000000000796 mm Hg. When converted into Pascal, the value translates into 0.000000106 Pa at 25 Deg C.

Partition coefficient:

The partition Coefficient n-octanol/water of Tetra butyl ammonium bromide(CAS No.1643-19-2) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenoxyacetic acid, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, Toluene, 2,6-Dichlorobenzonitrile, Chlorobenzene, 2,3-Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4-Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT, having Pow value ranging from 0.3 to 6.5 The Log Pow value was found to be 0.839 ± 0.032 at 25°C.

Water solubility:

Water solubility of test chemical is determined to be 600 g/l at 20°C, indicating that the substance is very soluble in water.

Solubility in organic solvents / fat solubility:

The solubility determination of test substance Tetra Butyl Ammonium Bromide (CAS No.1643-19-2) in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in acetonitrile, methanol was determine to be greater than 1000 mg/l whereas the value in acetone, ethanol and DMF was determine to be in the range of 200 – 1000 mg/l and in Toluene it was determine to be less than 1mg/L respectively at 33.4 °C.

Surface tension:

Based on the data from ACD labs, surface tension for Tetrabutyammonium Bromide was predicted to be 31.2 mN/m.

Flash point:

The flash point determination of test substanceTetra Butyl Ammonium Bromide(CAS No. 1643-19-2) was done. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flashpoint of the test substance was determine to be 76°C at 969.5 hPa.

Auto flammability:

Based on the experimental results, tetrabutyl ammonium bromide is not determine to be auto-flammable since it did not catch fire on exposure to air at room temperature.

Flammability:

Tetrabutyl ammonium bromide gets ignited only at very high temperature of about 950 deg C. Hence it is considered to be non-flammable

Explosiveness:

In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted for tetrabutylammonium bromide as there are no chemical groups associated with explosive properties present in the molecule. Hence this end point was considered for waiver and tetrabutylammonium bromide is considered to be non-explosive.

Oxidizing properties:

The oxidising properties of tetrabutyl ammonium bromide was estimated using redox titration method and the endpoint value is determine to be 270.1 mg of MnO4/100 g of substance. Thus, the substance is said to possess some oxidising property.

Stability in organic solvents and identity of relevant degradation products:

GC-MS chromatogram of the substance indicates that tetrabutylammonium bromide is stable in nature.

pH:

The pH determination of test substanceTetrabutyammonium Bromide(CAS No. 1643-19-2) was done as per the test guideline OECD 122. The pH of the test solution was determined with the help of pH meter. The pH was determine to be 5.12 at 29 °C.

Dissociation constant:

The experimental value of dissociation constant (pKa) value for test chemical was determine to be 0.35x10-11.

Viscosity:

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

Additional information

Appearance:

On the basis of physical observation and using the sense of smell, the chemical Tetrabutylammonium bromide was observed to be white coloured solid in appearance.

Other supporting data from authoritative database and handbook also suggest that the chemical Tetrabutylammonium bromide is white colored crystalline solid in appearance with faint amine like odour.

Melting point:

The melting point determination of test substance Tetra butyl Ammonium Bromide (CAS No.1643-19-2) was done as per the test guideline OECD 102. The method was followed according to Capillary/metal block. The melting point was determine to be in the range from 90-95°C at 972.2hPa.

Other supporting data from various authoritative sources such as database and handbooks also suggest that the melting point of chemical Tetrabutylammonium bromide is in the range of 96 -105 degree C

Boiling Point:

The boiling point determination of test substanceTetrabutylammonium Bromide(CAS No. 1643-19-2) was done as per the test guideline OECD 103. The method followed was according toSiwoloboff. The boiling point was determine to be 144.3 °C at 969.4 hPa.

Other supporting study also indicates thattetrabutyl ammonium bromide by the distillation method was determine to be 99.8 deg c at 960 hPa.

Density:

The bulk density and tap density was determined for the test substanceTetrabutylammonium Bromide(CAS No. 1643-19-2) following the standard method recommended in the International Pharmacopoeia, fourth Edition, 2014.The bulk density was determined to be 0.5263 g/cm³and the tap density was observed to be 0.5263 g/cm³at 30.5 °C.

From other reliable sources & authoritative databases value of density of tetrabutyl ammonium bromide by the mass by volume menthod  was determine to be 0.644 g/cm3 at 35oC, 0.91979 g/cm3 at 40 deg C, 0.91215 g/cm3 at 45 deg C, 0.92331 g/cm3 at 35 deg C. Bulk density of tetrabutyl ammonium bromide is 0.7 g/cm3 (700 kg/m³).

Particle size distribution:

The particle size distribution of test substanceTetra Butyl Ammonium Bromide(CAS No.1643-19-2) was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 106 micron.

Vapour pressure:

The predicted value of the vapour pressure of tetrabutyl ammonium bromide by the EPI Suite model was 0.000000000796 mm Hg. When converted into Pascal, the value translates into 0.000000106 Pa at 25 Deg C.

Partition coefficient:

The partition Coefficient n-octanol/water of Tetra butyl ammonium bromide(CAS No.1643-19-2) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenoxyacetic acid, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, Toluene, 2,6-Dichlorobenzonitrile, Chlorobenzene, 2,3-Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4-Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT, having Pow value ranging from 0.3 to 6.5 The Log Pow value was found to be 0.839 ± 0.032 at 25°C.

Water solubility:

Water solubility of test chemical is determined to be 600 g/l at 20°C, indicating that the substance is very soluble in water.

Solubility in organic solvents / fat solubility:

The solubility determination of test substance Tetra Butyl Ammonium Bromide (CAS No.1643-19-2) in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in acetonitrile, methanol was determine to be greater than 1000 mg/l whereas the value in acetone, ethanol and DMF was determine to be in the range of 200 – 1000 mg/l and in Toluene it was determine to be less than 1mg/L respectively at 33.4 °C.

Solubility of tetrabutyl ammonium bromide in benzene is as follows:-

199868.16 mg/L (0.62 mol/kg) at temperature 25°C, 428749.44 mg/L (1.33 mol/kg) at temperature 30°C, 1038024.96 mg/L (3.22 mol/kg) at temperature 40°C, 1943879.04 mg/L (6.03 mol/kg) at temperature 50°C. In summary, tetrabutyl ammonium bromide is very soluble in benzene over a temperature range of 25 to 50 deg C.

Surface tension:

Based on the data from ACD labs, surface tension for Tetrabutyammonium Bromide was predicted to be 31.2 mN/m.

Flash point:

The flash point determination of test substanceTetra Butyl Ammonium Bromide(CAS No. 1643-19-2) was done. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flashpoint of the test substance was determine to be 76°C at 969.5 hPa.

Auto flammability:

Based on the experimental results, tetrabutyl ammonium bromide is not determine to be auto-flammable since it did not catch fire on exposure to air at room temperature.

Flammability:

Tetrabutyl ammonium bromide gets ignited only at very high temperature of about 950 deg C. Hence it is considered to be non-flammable

Explosiveness:

In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted for tetrabutylammonium bromide as there are no chemical groups associated with explosive properties present in the molecule. Hence this end point was considered for waiver and tetrabutylammonium bromide is considered to be non-explosive.

Oxidizing properties:

The oxidising properties of tetrabutyl ammonium bromide was estimated using redox titration method and the endpoint value is determine to be 270.1 mg of MnO4/100 g of substance. Thus, the substance is said to possess some oxidising property.

Stability in organic solvents and identity of relevant degradation products:

GC-MS chromatogram of the substance indicates that tetrabutylammonium bromide is stable in nature.

pH:

The pH determination of test substanceTetrabutyammonium Bromide(CAS No. 1643-19-2) was done as per the test guideline OECD 122. The pH of the test solution was determined with the help of pH meter. The pH was determine to be 5.12 at 29 °C.

Dissociation constant:

The experimental value of dissociation constant (pKa) value for test chemical was determine to be 0.35x10-11.

Viscosity:

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