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: | 183 | |
|---|---|---|
| Name: | 2,4-dibromo-1-(2-bromophenoxy)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,2',4-triBDE | |
| Labels: | ||
| CAS: | 147217-75-2 | |
| InChi Code: | InChI=1S/C12H7Br3O/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H |
Properties
M9.logKoa: Octanol-air partition coefficient as log(Koa)
| Value | Source or prediction |
|---|---|
| 9.3 |
experimental value |
| 9.573 |
Tab2.Model_9: BFR logKoa (Training set) |
M11.pPL: Subcooled liquid vapour pressure as log(1/PL) [-log(Pa)] i
| Value | Source or prediction |
|---|---|
| 2.68 |
experimental value |
| 2.4808 |
Tab2.Model_11: BFR vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID40872703 | US EPA CompTox Dashboard |