Try beta.chemspider
5-(2-Carboxyethyl)-1,2-oxazole-4-carboxylic acid
O=C(O)c1cnoc1CCC(O)=O
InChI=1S/C7H7NO5/c9-6(10)2-1-5-4(7(11)12)3-8-13-5/h3H,1-2H2,(H,9,10)(H,11,12)
VBJJACJYAHECFJ-UHFFFAOYSA-N
CSID:10490977, http://www.chemspider.com/Chemical-Structure.10490977.html (accessed 15:23, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.86 (Adapted Stein & Brown method) Melting Pt (deg C): 147.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-006 (Modified Grain method) Subcooled liquid VP: 7.69E-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): 6.008e+004 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.438e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.796E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -12.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9636 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1677 (weeks ) Biowin4 (Primary Survey Model) : 3.9054 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7214 Biowin6 (MITI Non-Linear Model): 0.7659 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0972 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): 0.0103 Pa (7.69E-005 mm Hg) Log Koa (Koawin est ): 12.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000293 Octanol/air (Koa) model: 1.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.0229 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0750 E-12 cm3/molecule-sec Half-Life = 1.761 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.128 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 132 Log Koc: 2.121 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.39 (estimated) Volatilization from Water: Henry LC: 1.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.425E+010 hours (2.677E+009 days) Half-Life from Model Lake : 7.009E+011 hours (2.92E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 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 2.92e-007 42.3 1000 Water 37.7 360 1000 Soil 62.2 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 587 hr
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