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: | 193 | |
|---|---|---|
| Name: | 1,3,5-tribromo-2-(4-bromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,4,4',6-tetraBDE | |
| Labels: | ||
| CAS: | 189084-63-7 | |
| InChi Code: | InChI=1S/C12H6Br4O/c13-7-1-3-9(4-2-7)17-12-10(15)5-8(14)6-11(12)16/h1-6H |
Properties
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 9.95 |
experimental value |
| 10.243 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 135 |
experimental value |
| 82.5331 |
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 |
|---|---|
| 3.31 |
experimental value |
| 3.3636 |
Tab2.Model_11: BFR vapor pressure (Training set) |