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:1023
Name:3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzene-1-carboximidic acid
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Pronamide
Labels:
CAS:23950-58-5
InChi Code:InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

Properties

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

ValueSource or prediction
2.31

experimental value

2.6631

Tab2.Model_2: logKoc (Training set)