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2-Oxo-2-[(2-thienylcarbonyl)amino]ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
O=C(NC(=O)COC(=O)c1cc(ccc1F)S(=O)(=O)N(C)C)c2sccc2
InChI=1S/C16H15FN2O6S2/c1-19(2)27(23,24)10-5-6-12(17)11(8-10)16(22)25-9-14(20)18-15(21)13-4-3-7-26-13/h3-8H,9H2,1-2H3,(H,18,20,21)
NSTLPMMODCPEIV-UHFFFAOYSA-N
CSID:6521838, http://www.chemspider.com/Chemical-Structure.6521838.html (accessed 11:22, May 21, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.44 (Adapted Stein & Brown method) Melting Pt (deg C): 285.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-015 (Modified Grain method) Subcooled liquid VP: 2.57E-012 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): 10.11 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 878.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.812E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -12.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0856 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0166 (months ) Biowin4 (Primary Survey Model) : 3.4922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0601 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3022 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): 3.43E-010 Pa (2.57E-012 mm Hg) Log Koa (Koawin est ): 15.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E+003 Octanol/air (Koa) model: 417 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 = 18.0067 E-12 cm3/molecule-sec Half-Life = 0.594 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.128 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 : 736.6 Log Koc: 2.867 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.093E+000 L/mol-sec Kb Half-Life at pH 8: 7.340 days Kb Half-Life at pH 7: 73.398 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.456 (BCF = 28.61) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 9.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.311E+011 hours (5.463E+009 days) Half-Life from Model Lake : 1.43E+012 hours (5.96E+010 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.0294 14.3 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.195 1.3e+004 0 Persistence Time: 2.44e+003 hr
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