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Ethyl 5-ethoxy-3-oxo-1,2-benzothiazole-2(3H)-carboxylate 1,1-dioxide
CCOc1ccc2c(c1)C(=O)N(S2(=O)=O)C(=O)OCC
InChI=1S/C12H13NO6S/c1-3-18-8-5-6-10-9(7-8)11(14)13(20(10,16)17)12(15)19-4-2/h5-7H,3-4H2,1-2H3
VSVFOXUJURPLKD-UHFFFAOYSA-N
CSID:771066, http://www.chemspider.com/Chemical-Structure.771066.html (accessed 21:46, Apr 23, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.05 (Adapted Stein & Brown method) Melting Pt (deg C): 197.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-009 (Modified Grain method) Subcooled liquid VP: 1.75E-007 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): 19.57 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolinone (iso-) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.333E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -7.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7370 Biowin2 (Non-Linear Model) : 0.7324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4796 (weeks-months) Biowin4 (Primary Survey Model) : 3.4930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1413 Biowin6 (MITI Non-Linear Model): 0.0284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6206 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): 2.33E-005 Pa (1.75E-007 mm Hg) Log Koa (Koawin est ): 9.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.129 Octanol/air (Koa) model: 0.000289 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.823 Mackay model : 0.911 Octanol/air (Koa) model: 0.0226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4617 E-12 cm3/molecule-sec Half-Life = 0.692 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.301 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.97 Log Koc: 1.869 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.384E-009 L/mol-sec Kb Half-Life at pH 8: 9.213E+006 years Kb Half-Life at pH 7: 9.213E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.878 (BCF = 7.557) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 2.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.347E+005 hours (1.811E+004 days) Half-Life from Model Lake : 4.743E+006 hours (1.976E+005 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.119 16.6 1000 Water 23.3 900 1000 Soil 76.5 1.8e+003 1000 Sediment 0.0954 8.1e+003 0 Persistence Time: 1.3e+003 hr
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