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2-[(3-Carbamoyl-2-thienyl)amino]-2-oxoethyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
COc1ccccc1NS(=O)(=O)c2cccc(c2)C(=O)OCC(=O)Nc3c(ccs3)C(=O)N
InChI=1S/C21H19N3O7S2/c1-30-17-8-3-2-7-16(17)24-33(28,29)14-6-4-5-13(11-14)21(27)31-12-18(25)23-20-15(19(22)26)9-10-32-20/h2-11,24H,12H2,1H3,(H2,22,26)(H,23,25)
MUWUYLBNTOHQMX-UHFFFAOYSA-N
CSID:10943869, http://www.chemspider.com/Chemical-Structure.10943869.html (accessed 05:25, Jun 1, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 756.74 (Adapted Stein & Brown method) Melting Pt (deg C): 332.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-018 (Modified Grain method) Subcooled liquid VP: 4.93E-015 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): 7.025 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.476E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -18.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2409 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0911 (months ) Biowin4 (Primary Survey Model) : 3.8584 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1800 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9577 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): 6.57E-013 Pa (4.93E-015 mm Hg) Log Koa (Koawin est ): 20.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56E+006 Octanol/air (Koa) model: 8.69E+007 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 = 45.5292 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.819 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 : 2163 Log Koc: 3.335 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 = 1.171 (BCF = 14.83) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.86E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.964E+016 hours (2.902E+015 days) Half-Life from Model Lake : 7.598E+017 hours (3.166E+016 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 5.59e-005 5.64 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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