Try beta.chemspider
Methyl 2-({[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetyl}amino)benzoate
COC(=O)c1ccccc1NC(=O)CC2C(=O)Nc3cc(ccc3S2)C(F)(F)F
InChI=1S/C19H15F3N2O4S/c1-28-18(27)11-4-2-3-5-12(11)23-16(25)9-15-17(26)24-13-8-10(19(20,21)22)6-7-14(13)29-15/h2-8,15H,9H2,1H3,(H,23,25)(H,24,26)
BANIJVQTDOAQTB-UHFFFAOYSA-N
CSID:2244360, http://www.chemspider.com/Chemical-Structure.2244360.html (accessed 06:25, Aug 4, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.31 (Adapted Stein & Brown method) Melting Pt (deg C): 261.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-013 (Modified Grain method) Subcooled liquid VP: 5.36E-011 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): 2.858 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.677E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -13.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6196 Biowin2 (Non-Linear Model) : 0.6845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7801 (months ) Biowin4 (Primary Survey Model) : 3.6009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2185 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8100 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): 7.15E-009 Pa (5.36E-011 mm Hg) Log Koa (Koawin est ): 16.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 420 Octanol/air (Koa) model: 2.39E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.5216 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.444 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.554E+004 Log Koc: 4.192 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.895 (BCF = 78.53) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 5.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.044E+012 hours (8.518E+010 days) Half-Life from Model Lake : 2.23E+013 hours (9.292E+011 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 8.59e-005 4.89 1000 Water 9.47 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.587 1.3e+004 0 Persistence Time: 2.8e+003 hr
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