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2-[(4-Acetamidophenyl)amino]-2-oxoethyl 2-hydroxy-4-[(2-thienylsulfonyl)amino]benzoate
CC(=O)Nc1ccc(cc1)NC(=O)COC(=O)c2ccc(cc2O)NS(=O)(=O)c3cccs3
InChI=1S/C21H19N3O7S2/c1-13(25)22-14-4-6-15(7-5-14)23-19(27)12-31-21(28)17-9-8-16(11-18(17)26)24-33(29,30)20-3-2-10-32-20/h2-11,24,26H,12H2,1H3,(H,22,25)(H,23,27)
SNBHDNRVDPWBPO-UHFFFAOYSA-N
CSID:1747352, http://www.chemspider.com/Chemical-Structure.1747352.html (accessed 17:28, May 16, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 775.91 (Adapted Stein & Brown method) Melting Pt (deg C): 341.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-020 (Modified Grain method) Subcooled liquid VP: 4.66E-017 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): 9.864 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Thiophenes Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.640E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -17.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2248 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2056 (months ) Biowin4 (Primary Survey Model) : 3.8210 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0490 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0550 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): 6.21E-015 Pa (4.66E-017 mm Hg) Log Koa (Koawin est ): 20.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.83E+008 Octanol/air (Koa) model: 4.55E+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 = 201.3628 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.133E+004 Log Koc: 4.329 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.523E-003 L/mol-sec Kb Half-Life at pH 8: 14.424 years Kb Half-Life at pH 7: 144.242 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.561 (BCF = 36.42) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.15E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.126E+016 hours (4.693E+014 days) Half-Life from Model Lake : 1.229E+017 hours (5.12E+015 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.0176 1.27 1000 Water 13.5 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.293 1.3e+004 0 Persistence Time: 1.98e+003 hr
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