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EC number: 248-543-4 | CAS number: 27580-14-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Since experimental determination of log Kow is not possible, a QSAR prediction was added to the dossier for completeness.
Data source
Reference
- Reference Type:
- other: (Q)SAR
- Title:
- KOWWIN v 1.68
- Author:
- KOWWIN
- Year:
- 2 008
- Bibliographic source:
- EPI Suite, U.S. Environmental Protection Agency, www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Version / remarks:
- Calculation method
- Principles of method if other than guideline:
- KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate.
Test material
- Reference substance name:
- 5-(N,N-diethylaminosulphonyl)-2-methoxybenzenediazonium chloride
- EC Number:
- 248-543-4
- EC Name:
- 5-(N,N-diethylaminosulphonyl)-2-methoxybenzenediazonium chloride
- Cas Number:
- 27580-14-9
- Molecular formula:
- C11H16ClN3O3S
- IUPAC Name:
- 5-(diethylsulfamoyl)-2-methoxybenzene-1-diazonium chloride
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 2.47
- Remarks on result:
- other: QSAR estimate
Any other information on results incl. tables
| Type | Number | Log Kow fragment description | Coefficient | Value |
| Frag | 3 | -CH3 (aliphatic carbon) | 0.5473 | 1.6419 |
| Frag | 2 | -CH2- (aliphatic carbon) | 0.4911 | 0.9822 |
| Frag | 1 | -N< (aliphatic attach) | -1.8323 | -1.8323 |
| Frag | 6 | aromatic carbon | 0.294 | 1.764 |
| Frag | 1 | -N (aliphatic N, one aromatic attach) | -0.917 | -0.917 |
| Frag | 1 | -O- (oxygen, one aromatic attach) | -0.4664 | -0.4664 |
| Frag | 1 | -SO2-N (aromatic attach) | -0.2079 | -0.2079 |
| Frag | 1 | N#N (diazonium) | 1.28 | 1.28 |
| Const | Equation constant | 0.229 | ||
| log Kow = | 2.4735 |
The molecule fits into the applicability domain of the calculation method.
Applicant's summary and conclusion
- Conclusions:
- The calculated log Kow is 2.47.
- Executive summary:
The QSAR program KOWWIN v.1.68 available in EpiSuite was used to predict the partition coefficient. The calculated log Kow value is 2.47. The prediction falls within the applicability domain of the program.
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