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Physical & Chemical properties

Partition coefficient

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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) 200-852-5 Ethylamine-boron trifluoride
Author:
UMCO GmbH
Year:
2018
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
Name:
Unnamed
Test material form:
solid: crystalline

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
-3.342
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): -3.34

SMILES : FB(F)(F)N(H)(H)CC
CHEM : BORONTRIFLUORIDE MONOETHYLAMINE
MOL FOR: C2 H7 F3 N1 B1
MOL WT : 112.89
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911
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 = -3.3419
Executive summary:

Log Kow(version 1.68 estimate): -3.3419