Try beta.chemspider
Ethyl 5-(hydroxymethyl)-3-methyl-1,2-oxazole-4-carboxylate
O=C(OCC)c1c(CO)onc1C
InChI=1S/C8H11NO4/c1-3-12-8(11)7-5(2)9-13-6(7)4-10/h10H,3-4H2,1-2H3
IEEJBOFPPOHDNU-UHFFFAOYSA-N
CSID:10486678, http://www.chemspider.com/Chemical-Structure.10486678.html (accessed 15:02, May 21, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.42 (Adapted Stein & Brown method) Melting Pt (deg C): 83.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000219 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): 3.713e+004 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7122e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.977E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -9.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0470 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0153 (weeks ) Biowin4 (Primary Survey Model) : 3.8704 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7017 Biowin6 (MITI Non-Linear Model): 0.7793 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7080 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): 0.0292 Pa (0.000219 mm Hg) Log Koa (Koawin est ): 9.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000103 Octanol/air (Koa) model: 0.000411 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0037 Mackay model : 0.00815 Octanol/air (Koa) model: 0.0318 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3067 E-12 cm3/molecule-sec Half-Life = 0.748 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.971 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.39 Log Koc: 1.093 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: 0.17 (estimated) Volatilization from Water: Henry LC: 2.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.689E+007 hours (1.537E+006 days) Half-Life from Model Lake : 4.024E+008 hours (1.677E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000506 17.9 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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