Registration Dossier
Registration Dossier
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EC number: 938-647-4 | CAS number: 942288-39-3
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- KOWWIN v1.68 EPIsuit4.0
- Author:
- Meylan, W.M. and P.H. Howard
- Year:
- 1 995
- Bibliographic source:
- http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSAR R.6 may/july 2008
Test material
- Reference substance name:
- (2R,3R,5R)-4,4-difluoro-2-[(3-fluorobenzoyloxy)methyl]-5-(methanesulfonyloxy)oxolan-3-yl 3-fluorobenzoate; (2R,3R,5S)-4,4-difluoro-2-[(3-fluorobenzoyloxy)methyl]-5-(methanesulfonyloxy)oxolan-3-yl 3-fluorobenzoate
- EC Number:
- 938-647-4
- Cas Number:
- 942288-39-3
- Molecular formula:
- C20H16F4O8S
- IUPAC Name:
- (2R,3R,5R)-4,4-difluoro-2-[(3-fluorobenzoyloxy)methyl]-5-(methanesulfonyloxy)oxolan-3-yl 3-fluorobenzoate; (2R,3R,5S)-4,4-difluoro-2-[(3-fluorobenzoyloxy)methyl]-5-(methanesulfonyloxy)oxolan-3-yl 3-fluorobenzoate
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
- Details on test material:
- O=C(OCC2OC(OS(=O)(=O)C)C(F)(F)C2(OC(=O)C=1C=CC=C(F)C=1))C3=CC=CC(F)=C3
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 2.6
- Remarks on result:
- other: temperature and pH is unknown
- Details on results:
- Log Kow(version 1.68 estimate): 2.60
SMILES : O=C(OCC2OC(OS(=O)(=O)C)C(F)(F)C2(OC(=O)C=1C=CC=C(F)C=1))c3cccc(F)c3
CHEM :
MOL FOR: C20 H16 F4 O8 S1
MOL WT : 492.40
-------+-----+--------------------------------------------+---------+--------
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 | 4 | -CH [aliphatic carbon] | 0.3614 | 1.4456
Frag | 2 | C [aliphatic carbon - No H, not tert] | 0.9723 | 1.9446
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344
Frag | 2 | -O- [oxygen, aliphatic attach] |-1.2566 | -2.5132
Frag | 2 | -F [fluorine, aliphatic attach] |-0.0031 | -0.0062
Frag | 1 | -F [fluorine, olefinic attach] | 0.0545 | 0.0545
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Frag | 1 | -C(=O)O [ester, aromatic attach] |-0.7121 | -0.7121
Frag | 1 | -F [fluorine, aromatic attach] | 0.2004 | 0.2004
Frag | 1 | -SO2-O [sulfonate, aliph att] |-0.7250 | -0.7250
Factor| 1 | Quaternary carbon(cyclic,2 halogen attach)|-0.7000 | -0.7000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.6039
Applicant's summary and conclusion
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