Registration Dossier
Registration Dossier
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EC number: 223-230-5 | CAS number: 3776-04-3
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: calculation Report
- Title:
- Log Kow (KOWWIN v1.68 estimate) Trifluoro(isopropylamine)boron 223-230-5
- 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(isopropylamine)boron
- EC Number:
- 223-230-5
- EC Name:
- Trifluoro(isopropylamine)boron
- Cas Number:
- 3776-04-3
- Molecular formula:
- C3H9BF3N
- IUPAC Name:
- boron(3+) ion propan-2-amine trifluoride
- Test material form:
- solid: crystalline
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.179
- 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): 0.18
SMILES : FB(F)(F)NC(C)C
CHEM : Trifluoro(isopropylamine)boron
MOL FOR: C3 H8 F3 N1 B1
MOL WT : 125.91
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962
Frag | 3 | -F [fluorine, aliphatic attach] |-0.0031 | -0.0093
Frag | 1 | Boron | 0.0000 | 0.0000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 0.1795 - Executive summary:
Log Kow(version 1.68 estimate): 0.1795
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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