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:	1508
	Name:	1,2-bis(5-methylhexyl) benzene-1,2-dicarboxylate
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Diisoheptyl phthalate
	Labels:
	CAS:	71888-89-6
	InChi Code:	InChI=1S/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3

Properties

M5.logHLn: Biotransformation half-lives in fish

Value	Source or prediction
0.130825461	experimental value
-0.1504	Tab2.Model_5: Metab. biotransf. fish (Training set)