Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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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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