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:869
Name:N-[4-(ethylimino)-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Ametryn
Labels:
CAS:834-12-8
InChi Code:InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

Properties

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

ValueSource or prediction
2.59

experimental value

2.5878

Tab2.Model_2: logKoc (Training set)