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:742
Name:3-methylaniline
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-Methylaniline
Labels:
CAS:108-44-1
InChi Code:InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3

Properties

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

ValueSource or prediction
1.65

experimental value

2.0908

Tab2.Model_2: logKoc (Training set)

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