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4-Chloro-3-(4-morpholinylsulfonyl)-N-(3-pyridinyl)benzamide
c1cc(cnc1)NC(=O)c2ccc(c(c2)S(=O)(=O)N3CCOCC3)Cl
InChI=1S/C16H16ClN3O4S/c17-14-4-3-12(16(21)19-13-2-1-5-18-11-13)10-15(14)25(22,23)20-6-8-24-9-7-20/h1-5,10-11H,6-9H2,(H,19,21)
DIXDGLSXHHWYSX-UHFFFAOYSA-N
CSID:931068, http://www.chemspider.com/Chemical-Structure.931068.html (accessed 12:27, May 14, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.07 (Adapted Stein & Brown method) Melting Pt (deg C): 244.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-012 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 260.6 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8983.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.029E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -15.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0916 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8717 (months ) Biowin4 (Primary Survey Model) : 3.3085 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1866 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8983 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): 6.64E-008 Pa (4.98E-010 mm Hg) Log Koa (Koawin est ): 17.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.2 Octanol/air (Koa) model: 4.69E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.4425 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.657 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 : 402.1 Log Koc: 2.604 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 = 0.366 (BCF = 2.322) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 3.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.727E+014 hours (1.553E+013 days) Half-Life from Model Lake : 4.065E+015 hours (1.694E+014 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 8.56e-008 3.31 1000 Water 37.1 1.44e+003 1000 Soil 62.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.43e+003 hr
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