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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The result applies for the substance .
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other:
Title:
ACD/LogP DB
Author:
Advanced Chemistry Development, Inc
Year:
2012
Bibliographic source:
software (ACD Lab Release 12.00 / Product Version: 12.5)

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: (Q)SAR
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2-phenylethyl 2-cyanoprop-2-enoate
EC Number:
700-840-4
Cas Number:
160583-22-2
Molecular formula:
C12 H11 N O2
IUPAC Name:
2-phenylethyl 2-cyanoprop-2-enoate
Constituent 2
Reference substance name:
[TN]PhECA[/TN][SPEC][/SPEC][AM] 98.8% [/AM]
IUPAC Name:
[TN]PhECA[/TN][SPEC][/SPEC][AM] 98.8% [/AM]

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
1.83
Temp.:
25 °C
Remarks on result:
other: The result applies for the neutral form
Details on results:
The partition coefficient was calculated for the following smiles: N#CC(=C)C(=O)OCCc1ccccc1

Applicant's summary and conclusion

Executive summary:

The partition coefficient was calculated for the following smiles: N#CC(=C)C(=O)OCCc1ccccc1