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Ethyl 5-(2,4-dichlorophenyl)-1,3-oxazole-4-carboxylate
CCOC(=O)c1c(ocn1)c2ccc(cc2Cl)Cl
InChI=1S/C12H9Cl2NO3/c1-2-17-12(16)10-11(18-6-15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
ZQOOJNKPAQTMIR-UHFFFAOYSA-N
CSID:2021100, http://www.chemspider.com/Chemical-Structure.2021100.html (accessed 17:48, Apr 23, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.39 (Adapted Stein & Brown method) Melting Pt (deg C): 137.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-006 (Modified Grain method) Subcooled liquid VP: 4.81E-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): 12.6 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -6.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4207 Biowin2 (Non-Linear Model) : 0.2678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2939 (weeks-months) Biowin4 (Primary Survey Model) : 3.3332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2997 Biowin6 (MITI Non-Linear Model): 0.0575 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2319 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): 0.00641 Pa (4.81E-005 mm Hg) Log Koa (Koawin est ): 10.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000468 Octanol/air (Koa) model: 0.0092 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0166 Mackay model : 0.0361 Octanol/air (Koa) model: 0.424 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5909 E-12 cm3/molecule-sec Half-Life = 2.979 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8006 Log Koc: 3.903 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 = 2.067 (BCF = 116.8) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 2.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.899E+005 hours (1.625E+004 days) Half-Life from Model Lake : 4.254E+006 hours (1.772E+005 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0188 71.5 1000 Water 11.5 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.04 8.1e+003 0 Persistence Time: 1.83e+003 hr
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