Try beta.chemspider
2-Oxo-2-{[3-(propylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}ethyl 4-(trifluoromethoxy)benzoate
CCCSc1nc(sn1)NC(=O)COC(=O)c2ccc(cc2)OC(F)(F)F
InChI=1S/C15H14F3N3O4S2/c1-2-7-26-14-20-13(27-21-14)19-11(22)8-24-12(23)9-3-5-10(6-4-9)25-15(16,17)18/h3-6H,2,7-8H2,1H3,(H,19,20,21,22)
WDKAADLQVKWGJD-UHFFFAOYSA-N
CSID:10971404, http://www.chemspider.com/Chemical-Structure.10971404.html (accessed 16:18, Apr 27, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.00 (Adapted Stein & Brown method) Melting Pt (deg C): 225.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-011 (Modified Grain method) Subcooled liquid VP: 5.33E-009 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): 0.1484 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.405E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -13.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5427 Biowin2 (Non-Linear Model) : 0.5925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7828 (months ) Biowin4 (Primary Survey Model) : 3.4769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3577 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2348 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): 7.11E-007 Pa (5.33E-009 mm Hg) Log Koa (Koawin est ): 18.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22 Octanol/air (Koa) model: 2.94E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0492 E-12 cm3/molecule-sec Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 803.7 Log Koc: 2.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.577E-001 L/mol-sec Kb Half-Life at pH 8: 17.526 days Kb Half-Life at pH 7: 175.260 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.070 (BCF = 1175) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.62E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.419E+011 hours (3.091E+010 days) Half-Life from Model Lake : 8.094E+012 hours (3.372E+011 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 1.62e-006 13.5 1000 Water 6.53 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 16 1.3e+004 0 Persistence Time: 3.39e+003 hr
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