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: | 179 | |
|---|---|---|
| Name: | 1,3-dibromo-2-phenoxybenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,6-diBDE | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H8Br2O/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8H |
Properties
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 8.13 |
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 |
|---|---|
| 1.56 |
experimental value |
| 1.6905 |
Tab2.Model_11: BFR vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID00477016 | US EPA CompTox Dashboard |