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:	1521
	Name:	1,6-bis(7-methyloctyl) hexanedioate
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Diisononyl adipate
	Labels:
	CAS:	90411-51-1
	InChi Code:	InChI=1S/C24H46O4/c1-21(2)15-9-5-7-13-19-27-23(25)17-11-12-18-24(26)28-20-14-8-6-10-16-22(3)4/h21-22H,5-20H2,1-4H3

Properties

M5.logHLn: Biotransformation half-lives in fish

Value	Source or prediction
-0.609174539	experimental value
0.0466	Tab2.Model_5: Metab. biotransf. fish (Training set)