Glycine, N-[4-(2,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)phenyl]-, ethyl ester

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:

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

Test material information

Constituent 1

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