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3-Bromo-N-(5-methyl-1,2-oxazol-3-yl)benzamide
Cc1cc(no1)NC(=O)c2cccc(c2)Br
InChI=1S/C11H9BrN2O2/c1-7-5-10(14-16-7)13-11(15)8-3-2-4-9(12)6-8/h2-6H,1H3,(H,13,14,15)
VWCWOTQRIORUBW-UHFFFAOYSA-N
CSID:1620131, http://www.chemspider.com/Chemical-Structure.1620131.html (accessed 23:43, Jul 6, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.08 (Adapted Stein & Brown method) Melting Pt (deg C): 168.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-007 (Modified Grain method) Subcooled liquid VP: 5.91E-006 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): 152.7 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 221.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.699E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -9.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7682 Biowin2 (Non-Linear Model) : 0.6474 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3129 (weeks-months) Biowin4 (Primary Survey Model) : 3.4256 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2518 Biowin6 (MITI Non-Linear Model): 0.0916 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5807 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): 0.000788 Pa (5.91E-006 mm Hg) Log Koa (Koawin est ): 11.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00381 Octanol/air (Koa) model: 0.243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.121 Mackay model : 0.233 Octanol/air (Koa) model: 0.951 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.9333 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 516.4 Log Koc: 2.713 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 = 1.116 (BCF = 13.07) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 5.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.737E+008 hours (7.239E+006 days) Half-Life from Model Lake : 1.895E+009 hours (7.897E+007 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 5.69e-005 1.69 1000 Water 17.6 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 1.59e+003 hr
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