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: | 189 | |
|---|---|---|
| Name: | 1,2-dibromo-4-(4-bromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,4,4'-triBDE | |
| Labels: | ||
| CAS: | 147217-81-0 | |
| InChi Code: | InChI=1S/C12H7Br3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H |
Properties
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 9.54 |
experimental value |
| 9.573 |
Tab2.Model_9: BFR logKoa (Training set) |
M10.MP: Melting Point [°C]
| Value | Source or prediction |
|---|---|
| 48.5 |
experimental value |
| 77.5067 |
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 |
|---|---|
| 2.99 |
experimental value |
| 2.84 |
Tab2.Model_11: BFR vapor pressure (Training set) |