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: | 199 | |
|---|---|---|
| Name: | 1,3,5-tribromo-2-(3,4-dibromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,3',4,4',6-pentaBDE | |
| Labels: | ||
| CAS: | 189084-66-0 | |
| InChi Code: | InChI=1S/C12H5Br5O/c13-6-3-10(16)12(11(17)4-6)18-7-1-2-8(14)9(15)5-7/h1-5H |
Properties
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 11.2 |
experimental value |
| 11.1984 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 86.5 |
experimental value |
| 115.0244 |
Tab2.Model_10: BFR melting point (Training set) |
M11.pPL: Subcooled liquid vapour pressure as log(1/PL) [-log(Pa)] i
| Value | Source or prediction |
|---|---|
| 4.29 |
experimental value |
| 4.2179 |
Tab2.Model_11: BFR vapor pressure (Training set) |