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Ethyl 2-oxo-1,3,4-oxathiazole-5-carboxylate
CCOC(=O)c1nsc(=O)o1
InChI=1S/C5H5NO4S/c1-2-9-4(7)3-6-11-5(8)10-3/h2H2,1H3
DALSSTCLLLLFJN-UHFFFAOYSA-N
CSID:15374351, http://www.chemspider.com/Chemical-Structure.15374351.html (accessed 06:19, Jul 7, 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) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.29 (Adapted Stein & Brown method) Melting Pt (deg C): 92.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000237 (Modified Grain method) Subcooled liquid VP: 0.00107 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): 1.562e+004 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.497E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -1.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8383 Biowin2 (Non-Linear Model) : 0.9901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9523 (weeks ) Biowin4 (Primary Survey Model) : 3.8240 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5846 Biowin6 (MITI Non-Linear Model): 0.5900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9544 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): 0.143 Pa (0.00107 mm Hg) Log Koa (Koawin est ): 2.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E-005 Octanol/air (Koa) model: 8.85E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000759 Mackay model : 0.00168 Octanol/air (Koa) model: 7.08E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6617 E-12 cm3/molecule-sec Half-Life = 4.019 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 48.222 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.67 (estimated) Volatilization from Water: Henry LC: 0.000317 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.795 hours Half-Life from Model Lake : 152.4 hours (6.349 days) Removal In Wastewater Treatment: Total removal: 14.43 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.58 percent Total to Air: 12.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 20.9 96.5 1000 Water 46.9 360 1000 Soil 32 720 1000 Sediment 0.0897 3.24e+003 0 Persistence Time: 189 hr
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