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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 EPI suite modeling database
Reference:
Composition 0
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 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile
- IUPAC name: 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile
- Molecular formula: C18H19N5O4
- Molecular weight: 369.38 g/mole
- Smiles : Cc1cc(N(CCO)CCO)ccc1N=Nc1ccc(N(=O)=O)cc1C#N
- Substance type: Organic
- Physical state: Solid powder (violet)
Key result
Type:
log Pow
Partition coefficient:
3.24
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile was estimated to be 3.24 dimensionless.
Conclusions:
The partition coefficient value of the substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile was estimated to be 3.24 dimensionless.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile. The partition coefficient (log Pow) value of the substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile was estimated to be3.24 dimensionless. On the basis of log Pow value it can be concluded that this test chemical is hydrophilic in nature.

Description of key information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile. The partition coefficient (log Pow) value of the substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile was estimated to be 3.24 dimensionless. On the basis of log Pow value it can be concluded that this test chemical is hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.24
at the temperature of:
25 °C

Additional information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile. The partition coefficient (log Pow) value of the substance 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile was estimated to be3.24 dimensionless. On the basis of log Pow value it can be concluded that this test chemical is hydrophilic in nature.