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:	947
	Name:	(3aS,7aS)-2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Captafol
	Labels:
	CAS:	2939-80-2
	InChi Code:	InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2/t5-,6-/m0/s1

Properties

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

Value	Source or prediction
3.32	experimental value
2.4945	Tab2.Model_2: logKoc (Training set)