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Ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate
CCOC(=O)c1c(c2cccc(c2[nH]1)C)c3ccccc3
InChI=1S/C18H17NO2/c1-3-21-18(20)17-15(13-9-5-4-6-10-13)14-11-7-8-12(2)16(14)19-17/h4-11,19H,3H2,1-2H3
WNHVTEWLKANJGZ-UHFFFAOYSA-N
CSID:810536, http://www.chemspider.com/Chemical-Structure.810536.html (accessed 05:18, Jun 1, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.10 (Adapted Stein & Brown method) Melting Pt (deg C): 166.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-008 (Modified Grain method) Subcooled liquid VP: 8.64E-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): 1.589 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.939E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -7.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9715 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6692 (weeks-months) Biowin4 (Primary Survey Model) : 3.6100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3819 Biowin6 (MITI Non-Linear Model): 0.2018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0373 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): 0.000115 Pa (8.64E-007 mm Hg) Log Koa (Koawin est ): 12.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.026 Octanol/air (Koa) model: 0.458 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.485 Mackay model : 0.676 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.1416 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.456 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.603E+004 Log Koc: 4.748 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 = 2.913 (BCF = 818.7) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 6.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.524E+006 hours (6.351E+004 days) Half-Life from Model Lake : 1.663E+007 hours (6.928E+005 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.0085 2.91 1000 Water 9.8 900 1000 Soil 78.9 1.8e+003 1000 Sediment 11.3 8.1e+003 0 Persistence Time: 1.96e+003 hr
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