4-(1,1-Dioxido-3-oxo-1,2-thiazolidin-2-yl)-N-(3-methoxyphenyl)benzenesulfonamide
COc1cccc(c1)NS(=O)(=O)c2ccc(cc2)N3C(=O)CCS3(=O)=O
InChI=1S/C16H16N2O6S2/c1-24-14-4-2-3-12(11-14)17-26(22,23)15-7-5-13(6-8-15)18-16(19)9-10-25(18,20)21/h2-8,11,17H,9-10H2,1H3
JLXCYGZKYHMROX-UHFFFAOYSA-N
CSID:20519225, http://www.chemspider.com/Chemical-Structure.20519225.html (accessed 11:08, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.15 (Adapted Stein & Brown method) Melting Pt (deg C): 256.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-013 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 250.4 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.979E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -11.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6907 Biowin2 (Non-Linear Model) : 0.4080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2650 (weeks-months) Biowin4 (Primary Survey Model) : 3.3529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1664 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0689 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): 1.48E-008 Pa (1.11E-010 mm Hg) Log Koa (Koawin est ): 13.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 203 Octanol/air (Koa) model: 3.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.5649 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 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 : 1239 Log Koc: 3.093 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 = 0.300 (BCF = 1.997) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 3.98E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.929E+010 hours (1.22E+009 days) Half-Life from Model Lake : 3.195E+011 hours (1.331E+010 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00618 1.17 1000 Water 37 900 1000 Soil 62.9 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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