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2,4,5-Trichloro-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
c1ccc2c(c1)c(c[nH]2)CCNS(=O)(=O)c3cc(c(cc3Cl)Cl)Cl
InChI=1S/C16H13Cl3N2O2S/c17-12-7-14(19)16(8-13(12)18)24(22,23)21-6-5-10-9-20-15-4-2-1-3-11(10)15/h1-4,7-9,20-21H,5-6H2
RLPRFKYLJXLMPU-UHFFFAOYSA-N
CSID:3309032, http://www.chemspider.com/Chemical-Structure.3309032.html (accessed 16:28, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.63 (Adapted Stein & Brown method) Melting Pt (deg C): 229.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-011 (Modified Grain method) Subcooled liquid VP: 3.21E-009 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): 0.1469 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.341E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -9.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0628 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6124 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7007 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4191 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1345 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): 4.28E-007 Pa (3.21E-009 mm Hg) Log Koa (Koawin est ): 14.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01 Octanol/air (Koa) model: 96.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.8931 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.478E+005 Log Koc: 5.651 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 = 3.173 (BCF = 1491) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 6.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.769E+008 hours (7.371E+006 days) Half-Life from Model Lake : 1.93E+009 hours (8.041E+007 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.00279 1.21 1000 Water 3.27 4.32e+003 1000 Soil 79.8 8.64e+003 1000 Sediment 16.9 3.89e+004 0 Persistence Time: 8.03e+003 hr
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