Registration Dossier
Registration Dossier
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EC number: 812-925-4 | CAS number: 1639345-42-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: KOWWIN v.1.68 (U.S. Environmental Protection Agency)
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4-[fluoro(dimethyl)silyl]butanenitrile
- EC Number:
- 812-925-4
- Cas Number:
- 1639345-42-8
- Molecular formula:
- C6H12FNSi
- IUPAC Name:
- 4-[fluoro(dimethyl)silyl]butanenitrile
- Test material form:
- liquid
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.17
- Temp.:
- 20 °C
- pH:
- ca. 7
- Details on results:
SMILES : F[Si](C)(C)CCCC(#N)
CHEM :
MOL FOR: C6 H12 F1 N1 Si1
MOL WT : 145.25
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733
Frag | 1 | -F [fluorine, aliphatic attach] |-0.0031 | -0.0031
Frag | 1 | -C#N [cyano, aliphatic attach] |-0.9218 | -0.9218
Frag | 1 | -Si- [silicon, aliphat attach (not oxy)] | 0.3004 | 0.3004
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | This Si compound may react with water...Kow suspect!|
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.1724
Applicant's summary and conclusion
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