2-Methoxy-N-{4-[(2-methyl-2-propanyl)sulfamoyl]phenyl}-4-(methylsulfanyl)benzamide
CC(C)(C)NS(=O)(=O)c1ccc(cc1)NC(=O)c2ccc(cc2OC)SC
InChI=1S/C19H24N2O4S2/c1-19(2,3)21-27(23,24)15-9-6-13(7-10-15)20-18(22)16-11-8-14(26-5)12-17(16)25-4/h6-12,21H,1-5H3,(H,20,22)
GTHBVORXTZDAQA-UHFFFAOYSA-N
CSID:1099069, http://www.chemspider.com/Chemical-Structure.1099069.html (accessed 05:06, Mar 30, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.72 (Adapted Stein & Brown method) Melting Pt (deg C): 252.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-013 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 0.5916 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.243E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -13.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7112 Biowin2 (Non-Linear Model) : 0.6044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9719 (months ) Biowin4 (Primary Survey Model) : 3.3874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0542 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9539 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): 2.32E-008 Pa (1.74E-010 mm Hg) Log Koa (Koawin est ): 17.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 129 Octanol/air (Koa) model: 1.38E+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 = 131.4273 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 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 : 4505 Log Koc: 3.654 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 = 2.601 (BCF = 399) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 8.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+012 hours (5.815E+010 days) Half-Life from Model Lake : 1.522E+013 hours (6.343E+011 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 3.36e-005 1.95 1000 Water 8.08 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 3e+003 hr
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