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Ethyl 5-phenyl-1,2-oxazole-3-carboxylate
CCOC(=O)c1cc(on1)c2ccccc2
InChI=1S/C12H11NO3/c1-2-15-12(14)10-8-11(16-13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
DSUXKYCDKKYGKX-UHFFFAOYSA-N
CSID:496597, http://www.chemspider.com/Chemical-Structure.496597.html (accessed 06:16, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.29 (Adapted Stein & Brown method) Melting Pt (deg C): 99.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-005 (Modified Grain method) Subcooled liquid VP: 0.000385 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): 382.9 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 486.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.419E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -5.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9464 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8813 (weeks ) Biowin4 (Primary Survey Model) : 3.7682 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5088 Biowin6 (MITI Non-Linear Model): 0.4677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6000 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0513 Pa (0.000385 mm Hg) Log Koa (Koawin est ): 8.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E-005 Octanol/air (Koa) model: 3.22E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00211 Mackay model : 0.00465 Octanol/air (Koa) model: 0.00257 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6219 E-12 cm3/molecule-sec Half-Life = 1.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.887 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2929 Log Koc: 3.467 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 = 1.075 (BCF = 11.88) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 3.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.32E+004 hours (966.6 days) Half-Life from Model Lake : 2.532E+005 hours (1.055E+004 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 0.517 29.8 1000 Water 21.9 360 1000 Soil 77.4 720 1000 Sediment 0.113 3.24e+003 0 Persistence Time: 641 hr
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