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:	188
	Name:	1,2-dibromo-4-(3-bromophenoxy)benzene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,3',4-triBDE
	Labels:
	CAS:	147217-80-9
	InChi Code:	InChI=1S/C12H7Br3O/c13-8-2-1-3-9(6-8)16-10-4-5-11(14)12(15)7-10/h1-7H

Properties

M9.logKoa: Octanol-air partition coefficient as log(Koa)

Value	Source or prediction
9.48	experimental value
9.573	Tab2.Model_9: BFR logKoa (Training set)

M11.pPL: Subcooled liquid vapour pressure as log(1/PL) [-log(Pa)] i

Value	Source or prediction
2.86	experimental value
2.7698	Tab2.Model_11: BFR vapor pressure (Training set)