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N-[2,2,2-Trichloro-1-(1H-indol-3-yl)ethyl]benzenesulfonamide
c1ccc(cc1)S(=O)(=O)NC(c2c[nH]c3c2cccc3)C(Cl)(Cl)Cl
InChI=1S/C16H13Cl3N2O2S/c17-16(18,19)15(13-10-20-14-9-5-4-8-12(13)14)21-24(22,23)11-6-2-1-3-7-11/h1-10,15,20-21H
IAGKXBPVGZSOQX-UHFFFAOYSA-N
CSID:543111, http://www.chemspider.com/Chemical-Structure.543111.html (accessed 15:47, Jul 7, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.25 (Adapted Stein & Brown method) Melting Pt (deg C): 220.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.13E-011 (Modified Grain method) Subcooled liquid VP: 1E-008 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): 0.5289 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.165E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -10.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1653 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5974 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3456 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2452 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): 1.33E-006 Pa (1E-008 mm Hg) Log Koa (Koawin est ): 14.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25 Octanol/air (Koa) model: 202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.6618 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.995E+005 Log Koc: 5.602 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 = 2.672 (BCF = 469.7) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 7.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.648E+009 hours (6.865E+007 days) Half-Life from Model Lake : 1.797E+010 hours (7.489E+008 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.000147 1.27 1000 Water 3.72 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 4.22 3.89e+004 0 Persistence Time: 8.37e+003 hr
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