Registration Dossier
Registration Dossier
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EC number: 209-752-6 | CAS number: 592-39-2
Partition coefficient
Administrative data
- 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
Data source
Reference
- Reference Type:
- other: EPIWIN calculation
- Title:
- Log Kow (KOWWIN v1.68 estimate) Trifluoro(piperidine)boron 592-39-2
- Author:
- UMCO GmbH
- Year:
- 2 018
- Bibliographic source:
- KOWWIN programme v1.68; Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00. United States Environmental Protection Agency, Washington, DC, USA.
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Trifluoro(piperidine)boron
- EC Number:
- 209-752-6
- EC Name:
- Trifluoro(piperidine)boron
- Cas Number:
- 592-39-2
- Molecular formula:
- C5H11BF3N
- IUPAC Name:
- piperidine; trifluoroborane
- Test material form:
- solid: crystalline
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -1.92
- Remarks on result:
- other: estimation
- Remarks:
- Estimated value, no data available for temperature and pH.
Applicant's summary and conclusion
- Conclusions:
Log Kow(version 1.68 estimate): -1.92
SMILES : FB(F)(F)N1(H)CCCCC1
CHEM : Trifluoro(piperidine)boron
MOL FOR: C5 H11 F3 N1 B1
MOL WT : 152.96
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555
Frag | 3 | -F [fluorine, aliphatic attach] |-0.0031 | -0.0093
Frag | 1 | >N< [+5 valence; single bonds; H attach] |-4.6000 | -4.6000
Frag | 1 | Boron | 0.0000 | 0.0000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -1.9248- Executive summary:
Log Kow(version 1.68 estimate): -1.92
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