N-(5-Chloro-2-pyridinyl)-4-[(2-methoxyethyl)(methyl)sulfamoyl]-2-thiophenecarboxamide
CN(CCOC)S(=O)(=O)c1cc(sc1)C(=O)Nc2ccc(cn2)Cl
InChI=1S/C14H16ClN3O4S2/c1-18(5-6-22-2)24(20,21)11-7-12(23-9-11)14(19)17-13-4-3-10(15)8-16-13/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,19)
VWTBBAMSYLRYQT-UHFFFAOYSA-N
CSID:5004285, http://www.chemspider.com/Chemical-Structure.5004285.html (accessed 11:37, Mar 29, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.29 (Adapted Stein & Brown method) Melting Pt (deg C): 240.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-012 (Modified Grain method) Subcooled liquid VP: 7.91E-010 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): 265.5 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.091E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -15.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0877 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8539 (months ) Biowin4 (Primary Survey Model) : 3.2969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2062 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3346 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): 1.05E-007 Pa (7.91E-010 mm Hg) Log Koa (Koawin est ): 17.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.4 Octanol/air (Koa) model: 3.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.0492 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.052 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 183.5 Log Koc: 2.264 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 = 0.314 (BCF = 2.061) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 3.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.058E+014 hours (1.274E+013 days) Half-Life from Model Lake : 3.336E+015 hours (1.39E+014 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 6.65e-008 6.11 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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