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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from modelling database
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance Chromate(1-), [2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen (CAS no. 72928-87-1).
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material : Chromate(1-), [2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen
- Molecular formula : C38H36CrN11O10S
- Molecular weight : 890.831 g/mol
- Smiles notation : [Cr+3].c1(N2C([C@@-](C(=N2)C)\N=N\c2cc(cc([N+]([O-])=O)c2[O-])CC(C)(C)C)=O)cc(S(N)(=O)=O)ccc1.c1(ccccc1)N1N=C([C@@-](C1=O)\N=N\c1c(c(cc(c1)C)[N+]([O-])=O)[O-])C
- InChl : 1S/C21H23N6O6S.C17H14N5O4.Cr/c1-12-18(20(29)26(25-12)14-6-5-7-15(10-14)34(22,32)33)24-23-16-8-13(11-21(2,3)4)9-17(19(16)28)27(30)31;1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12;/h5-10,28H,11H2,1-4H3,(H2,22,32,33);3-9,23H,1-2H3;/q2*-1;+3/p-1/b24-23+;19-18+;
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
8.7
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical Chromate(1-), [2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen was estimated to be 8.7.
Conclusions:
The partition coefficient (log Pow) value of the substance Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen was estimated to be 8.7.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance Chromate(1-), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen (CAS no. 72928 -87 -1). The partition coefficient (log Pow) value of the substance Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen was estimated to be 8.7. Based on the estimated value, the test substance Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen can be considered to be hydrophobic in nature.

Description of key information

Based on the available data from modeling database using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen was estimated to be 8.7. Thus, on the basis of logPow value, chemical Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
8.7
at the temperature of:
25 °C

Additional information

Based on the available data from modeling database using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen was estimated to be 8.7. Thus, on the basis of logPow value, chemical Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen can be considered to be hydrophobic in nature.