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: | 182 | |
|---|---|---|
| Name: | 1-bromo-4-(4-bromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4,4'-diBDE | |
| Labels: | ||
| CAS: | 2050-47-7 | |
| InChi Code: | InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H |
Properties
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 8.61 |
experimental value |
| 8.6176 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 57.49 |
experimental value |
| 45.0154 |
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 |
|---|---|
| 2.01 |
experimental value |
| 2.0332 |
Tab2.Model_11: BFR vapor pressure (Training set) |