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1-[1-(4-Chlorophenyl)-5-ethoxy-2-methyl-1H-indol-3-yl]ethanone
CCOc1ccc2c(c1)c(c(n2c3ccc(cc3)Cl)C)C(=O)C
InChI=1S/C19H18ClNO2/c1-4-23-16-9-10-18-17(11-16)19(13(3)22)12(2)21(18)15-7-5-14(20)6-8-15/h5-11H,4H2,1-3H3
ZDNJMEGLMXZXHQ-UHFFFAOYSA-N
CSID:808358, http://www.chemspider.com/Chemical-Structure.808358.html (accessed 14:55, Jun 16, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.71 (Adapted Stein & Brown method) Melting Pt (deg C): 184.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-008 (Modified Grain method) Subcooled liquid VP: 4.72E-007 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): 0.2694 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-013 atm-m3/mole Group Method: 6.89E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.617E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -10.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6025 Biowin2 (Non-Linear Model) : 0.2160 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1127 (months ) Biowin4 (Primary Survey Model) : 3.1958 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2053 Biowin6 (MITI Non-Linear Model): 0.0328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9530 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): 6.29E-005 Pa (4.72E-007 mm Hg) Log Koa (Koawin est ): 16.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0477 Octanol/air (Koa) model: 2.9E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.633 Mackay model : 0.792 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.4004 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.929E+004 Log Koc: 4.594 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 = 2.513 (BCF = 325.6) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 6.89E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.539E+006 hours (6.411E+004 days) Half-Life from Model Lake : 1.678E+007 hours (6.993E+005 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00592 1.24 1000 Water 5.59 1.44e+003 1000 Soil 64.7 2.88e+003 1000 Sediment 29.7 1.3e+004 0 Persistence Time: 3.4e+003 hr
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