Registration Dossier
Registration Dossier
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EC number: 927-587-4 | CAS number: 872728-83-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation methods for estimating a log Pow are widely accepted. In this case the result is supported by the water solubility tests.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 015
Materials and methods
Test guideline
- Guideline:
- other: estimation by calculation
- Principles of method if other than guideline:
- Calculation with EPI-Suite 4.11 (Log Kow (version 1.68 estimate))
- GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- ethyl 2-{[4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]amino}acetate
- EC Number:
- 927-587-4
- Cas Number:
- 872728-83-1
- Molecular formula:
- C12 H13 N3 O4
- IUPAC Name:
- ethyl 2-{[4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]amino}acetate
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- -0.46
- Temp.:
- 25 °C
Any other information on results incl. tables
Log Kow(version 1.68 estimate): -0.46
SMILES : c1(ccc(cc1)NCC(=O)(OCO))C2=NOC(=O)(N2)
CHEM :
MOL FOR: C11 H11 N3 O5
MOL WT : 265.23
-------+-----+---------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE -------+-----+---------------------------------------------+---------+--------
Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Frag | 1 | -O-N [oxygen, nitrogen attach] | 0.2352 | 0.2352
Frag | 1 | -OC(=O)N [carbamate] | 0.1283 | 0.1283
Frag | 1 | -N=C [aliphatic attach] |-0.0010 | -0.0010
Const | | Equation Constant | | 0.2290
-------+-----+----------------------------------------------+---------+--------
Log Kow = -0.4623
Applicant's summary and conclusion
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