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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
Guideline:
other: refer principle below
Principles of method if other than guideline:
To estimate octanol water partition coefficent of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate ( CAS no. 103-56-0)
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 (as cited in study report): cinnamyl propionate
- Name (IUPAC): (2E)-3-phenylprop-2-en-1-yl propanoate
- Molecular formula: C12H14O2
- Molecular weight: 190.241 g/mol
- Smiles notation: c1(\C=C\COC(CC)=O)ccccc1
- InChl: 1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+
- Substance type: Organic
-Physical state: colourless pale yellow liquid
Key result
Type:
log Pow
Partition coefficient:
3.34
Temp.:
25 °C
Remarks on result:
other: other details not available
Conclusions:
The octanol water partition coefficent ( Pow) of chemical (2E)-3-phenylprop-2-en-1-yl propanoate was estimated to be 3.34 at temperrature 25 oC.
Executive summary:

The octanol water partition coefficent ( Pow) of chemical (2E)-3-phenylprop-2-en-1-yl propanoate was estimated to be 3.34 at temparature 25oC.

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
3.34
at the temperature of:
25 °C

Additional information

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