Try beta.chemspider
Ethyl 1,2-oxazole-3-carboxylate
CCOC(=O)C1=NOC=C1
InChI=1S/C6H7NO3/c1-2-9-6(8)5-3-4-10-7-5/h3-4H,2H2,1H3
RKXWKTOBQOSONL-UHFFFAOYSA-N
CSID:8210277, http://www.chemspider.com/Chemical-Structure.8210277.html (accessed 10:12, Apr 24, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.51 (Adapted Stein & Brown method) Melting Pt (deg C): 25.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.519 (Modified Grain method) Subcooled liquid VP: 0.526 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): 2.859e+004 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.85E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.371E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -4.703 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8545 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0275 (weeks ) Biowin4 (Primary Survey Model) : 3.8731 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7023 Biowin6 (MITI Non-Linear Model): 0.8302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7635 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): 70.1 Pa (0.526 mm Hg) Log Koa (Koawin est ): 5.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.28E-008 Octanol/air (Koa) model: 4.3E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.55E-006 Mackay model : 3.42E-006 Octanol/air (Koa) model: 3.44E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6034 E-12 cm3/molecule-sec Half-Life = 2.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.882 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.48E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.53 Log Koc: 1.889 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 = 0.500 (BCF = 3.162) log Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 4.85E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1435 hours (59.8 days) Half-Life from Model Lake : 1.576E+004 hours (656.6 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.2 55.8 1000 Water 43.2 360 1000 Soil 53.5 720 1000 Sediment 0.0816 3.24e+003 0 Persistence Time: 400 hr
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