4-Benzoyl-3-sulfamoyl-5-(3-thienylmethoxy)benzoic acid
c1ccc(cc1)C(=O)c2c(cc(cc2S(=O)(=O)N)C(=O)O)OCc3ccsc3
InChI=1S/C19H15NO6S2/c20-28(24,25)16-9-14(19(22)23)8-15(26-10-12-6-7-27-11-12)17(16)18(21)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,22,23)(H2,20,24,25)
QYUPPINXPFCSIM-UHFFFAOYSA-N
CSID:110645, http://www.chemspider.com/Chemical-Structure.110645.html (accessed 17:27, Dec 1, 2023)
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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.85 (Adapted Stein & Brown method) Melting Pt (deg C): 265.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-014 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 0.4641 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.663E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -15.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9925 Biowin2 (Non-Linear Model) : 0.9568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3059 (weeks-months) Biowin4 (Primary Survey Model) : 3.3130 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1866 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1443 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): 4.27E-009 Pa (3.2E-011 mm Hg) Log Koa (Koawin est ): 18.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 703 Octanol/air (Koa) model: 9.73E+005 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 = 32.8188 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.911 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 : 1371 Log Koc: 3.137 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 = 0.500 (BCF = 3.162) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 7.95E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505E+014 hours (6.27E+012 days) Half-Life from Model Lake : 1.641E+015 hours (6.84E+013 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 3.08e-006 7.82 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.364 8.1e+003 0 Persistence Time: 1.8e+003 hr
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