5-Methyl-1,2-oxazol-3(2H)-one
Cc1cc(=O)[nH]o1
InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
KGVPNLBXJKTABS-UHFFFAOYSA-N
CSID:23167, http://www.chemspider.com/Chemical-Structure.23167.html (accessed 19:41, Apr 16, 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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.53 (Adapted Stein & Brown method) Melting Pt (deg C): 66.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00664 (Modified Grain method) Subcooled liquid VP: 0.0163 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): 1.89e+005 log Kow used: -0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2158e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.581E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -6.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7004 Biowin2 (Non-Linear Model) : 0.8322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9802 (weeks ) Biowin4 (Primary Survey Model) : 3.7048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4239 Biowin6 (MITI Non-Linear Model): 0.4287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6830 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): 2.17 Pa (0.0163 mm Hg) Log Koa (Koawin est ): 5.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E-006 Octanol/air (Koa) model: 2.21E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.99E-005 Mackay model : 0.00011 Octanol/air (Koa) model: 1.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.0510 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 8.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.35 Log Koc: 1.560 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: -0.24 (estimated) Volatilization from Water: Henry LC: 1.56E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.736E+004 hours (1557 days) Half-Life from Model Lake : 4.077E+005 hours (1.699E+004 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 0.245 5.5 1000 Water 41.6 360 1000 Soil 58.1 720 1000 Sediment 0.0765 3.24e+003 0 Persistence Time: 474 hr
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