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N-{3-[(3-Chlorophenyl)sulfonyl]-1-(3-methoxypropyl)-4,5-dimethyl-1H-pyrrol-2-yl}benzamide
Cc1c(n(c(c1S(=O)(=O)c2cccc(c2)Cl)NC(=O)c3ccccc3)CCCOC)C
InChI=1S/C23H25ClN2O4S/c1-16-17(2)26(13-8-14-30-3)22(25-23(27)18-9-5-4-6-10-18)21(16)31(28,29)20-12-7-11-19(24)15-20/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,25,27)
PLUJKNBHCCQYPE-UHFFFAOYSA-N
CSID:18479018, http://www.chemspider.com/Chemical-Structure.18479018.html (accessed 17:31, Jul 27, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.90 (Adapted Stein & Brown method) Melting Pt (deg C): 276.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-014 (Modified Grain method) Subcooled liquid VP: 8.44E-012 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): 0.1223 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.142E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -14.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4459 Biowin2 (Non-Linear Model) : 0.0343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7833 (months ) Biowin4 (Primary Survey Model) : 3.0808 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2195 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7772 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): 1.13E-009 Pa (8.44E-012 mm Hg) Log Koa (Koawin est ): 19.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E+003 Octanol/air (Koa) model: 7.96E+006 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 = 213.2791 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 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 : 1.738E+004 Log Koc: 4.240 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 = 2.921 (BCF = 834) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 3.78E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.326E+013 hours (1.386E+012 days) Half-Life from Model Lake : 3.628E+014 hours (1.512E+013 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 3.29e-005 1.2 1000 Water 7.18 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 3.21e+003 hr
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