Registration Dossier
Registration Dossier
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EC number: 700-840-4 | CAS number: 160583-22-2
Partition coefficient
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:
- 2 012
- 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
- 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
- Reference substance name:
- [TN]PhECA[/TN][SPEC][/SPEC][AM] 98.8% [/AM]
- IUPAC Name:
- [TN]PhECA[/TN][SPEC][/SPEC][AM] 98.8% [/AM]
Constituent 1
Constituent 2
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
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