10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:885
Name:N-phenylbutanimidic acid
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Butyranilide
Labels:
CAS:1129-50-6
InChi Code:InChI=1S/C10H13NO/c1-2-6-10(12)11-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,11,12)

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

ValueSource or prediction
1.71

experimental value

1.9705

Tab2.Model_2: logKoc (Training set)