Try beta.chemspider
5,7-Dibromo-3-phenyl-1,2-benzoxazole 2-oxide
c1ccc(cc1)c2c3cc(cc(c3o[n+]2[O-])Br)Br
InChI=1S/C13H7Br2NO2/c14-9-6-10-12(8-4-2-1-3-5-8)16(17)18-13(10)11(15)7-9/h1-7H
JNTNQTIXUXAKRE-UHFFFAOYSA-N
CSID:883873, http://www.chemspider.com/Chemical-Structure.883873.html (accessed 05:03, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.09 (Adapted Stein & Brown method) Melting Pt (deg C): 182.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-009 (Modified Grain method) Subcooled liquid VP: 1.93E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3858 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.515E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4788 Biowin2 (Non-Linear Model) : 0.0218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1315 (months ) Biowin4 (Primary Survey Model) : 3.0118 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0024 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3863 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.57E-005 Pa (1.93E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.808 Mackay model : 0.903 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5339 E-12 cm3/molecule-sec Half-Life = 2.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.701E+005 Log Koc: 5.231 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.982 (BCF = 960.2) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 5.51E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.042E+005 hours (8509 days) Half-Life from Model Lake : 2.228E+006 hours (9.283E+004 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0958 56.6 1000 Water 7.37 1.44e+003 1000 Soil 78.7 2.88e+003 1000 Sediment 13.8 1.3e+004 0 Persistence Time: 3.03e+003 hr
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