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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

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:
2015

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

Constituent 1
Chemical structure
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

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