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Ethyl 4-{[(4-chlorophenyl)sulfanyl]methyl}-5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
Clc4ccc(SCc1c(O)ccc2c1c(c(n2c3ccccc3)C)C(=O)OCC)cc4
InChI=1S/C25H22ClNO3S/c1-3-30-25(29)23-16(2)27(18-7-5-4-6-8-18)21-13-14-22(28)20(24(21)23)15-31-19-11-9-17(26)10-12-19/h4-14,28H,3,15H2,1-2H3
PPKOAQPDRQWYTP-UHFFFAOYSA-N
CSID:8654403, http://www.chemspider.com/Chemical-Structure.8654403.html (accessed 23:45, Jul 6, 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.41 (Adapted Stein & Brown method) Melting Pt (deg C): 256.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-014 (Modified Grain method) Subcooled liquid VP: 8.34E-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): 0.004184 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.511E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -15.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8227 Biowin2 (Non-Linear Model) : 0.8743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1375 (months ) Biowin4 (Primary Survey Model) : 3.2353 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0924 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5779 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): 1.11E-009 Pa (8.34E-012 mm Hg) Log Koa (Koawin est ): 22.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E+003 Octanol/air (Koa) model: 1.61E+010 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 = 216.2805 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 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 : 1.968E+007 Log Koc: 7.294 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.584 (BCF = 3.833e+004) log Kow used: 7.17 (estimated) Volatilization from Water: Henry LC: 5.51E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.259E+014 hours (9.413E+012 days) Half-Life from Model Lake : 2.464E+015 hours (1.027E+014 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 2.27e-006 1.19 1000 Water 1.25 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 6.15e+003 hr
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