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Ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate
CCOC(=O)c1c(ocn1)c2ccc(cc2)Br
InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
IFMPSXDSMLDCNJ-UHFFFAOYSA-N
CSID:2039565, http://www.chemspider.com/Chemical-Structure.2039565.html (accessed 01:33, May 5, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.70 (Adapted Stein & Brown method) Melting Pt (deg C): 131.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.98E-006 (Modified Grain method) Subcooled liquid VP: 6.95E-005 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): 24.17 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.640E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -7.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6704 Biowin2 (Non-Linear Model) : 0.7695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5490 (weeks-months) Biowin4 (Primary Survey Model) : 3.4960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4326 Biowin6 (MITI Non-Linear Model): 0.2640 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4772 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): 0.00927 Pa (6.95E-005 mm Hg) Log Koa (Koawin est ): 10.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000324 Octanol/air (Koa) model: 0.00506 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0116 Mackay model : 0.0252 Octanol/air (Koa) model: 0.288 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4844 E-12 cm3/molecule-sec Half-Life = 2.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4842 Log Koc: 3.685 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.760 (BCF = 57.55) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.476E+005 hours (2.281E+004 days) Half-Life from Model Lake : 5.974E+006 hours (2.489E+005 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.0139 57.2 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.431 8.1e+003 0 Persistence Time: 1.79e+003 hr
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