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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 databases.
Qualifier:
according to
Guideline:
other: refer principle below
Principles of method if other than guideline:
To estimate octanol water partition coefficent of test chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no.6219-71-2)
GLP compliance:
not specified
Type of method:
other: estimated
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material: 2-chlorobenzene-1,4-diammonium sulphate
- IUPAC name: 2-chlorobenzene-1,4-diammonium sulphate
- Molecular formula: C6H7ClN2.xH2O4S
- Molecular weight: 240.6661 g/mole
- Smiles : S(=O)(=O)(O)O.c1(c(ccc(c1)N)N)Cl
- Inchl: 1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
- Substance type: Organic
- Physical state: Solid (Light grey powder)
Key result
Type:
log Pow
Partition coefficient:
-3.63
Temp.:
25 °C
Remarks on result:
other: other details not available
Conclusions:
The octanol water partition coefficent (log Pow) of chemical 2-chlorobenzene-1,4-diammonium sulphate was estimated to be -3.6295 at temperature 25 oC.
Executive summary:

The octanol water partition coefficent (log Pow) of chemical 2-chlorobenzene-1,4-diammonium sulphate (CAS no. 6219 -71 -2) was estimated to be -3.6295 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical 2-chlorobenzene-1,4-diammonium sulphate is considered as hydrophilic in nature.

Description of key information

The octanol water partition coefficent (log Pow) of chemical 2-chlorobenzene-1,4-diammonium sulphate(CAS no. 6219 -71 -2) was estimated to be -3.6295 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical2-chlorobenzene-1,4-diammonium sulphateis considered as hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
-3.63
at the temperature of:
25 °C

Additional information

The octanol water partition coefficent (log Pow) of chemical2-chlorobenzene-1,4-diammonium sulphate(CAS no. 6219 -71 -2) was estimated to be -3.6295 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical2-chlorobenzene-1,4-diammonium sulphateis considered as hydrophilic in nature.