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: | 180 | |
|---|---|---|
| Name: | 1,2-dibromo-4-phenoxybenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,4-diBDE | |
| Labels: | ||
| CAS: | 189084-59-1 | |
| InChi Code: | InChI=1S/C12H8Br2O/c13-11-7-6-10(8-12(11)14)15-9-4-2-1-3-5-9/h1-8H |
Properties
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 8.52 |
experimental value |
| 8.2599 |
Tab2.Model_9: BFR logKoa (Training set) |
M11.pPL: Subcooled liquid vapour pressure as log(1/PL) [-log(Pa)] i
| Value | Source or prediction |
|---|---|
| 1.92 |
experimental value |
| 2.0741 |
Tab2.Model_11: BFR vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID40477015 | US EPA CompTox Dashboard |