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Ethyl 1-butyl-5-methoxy-2-methyl-1H-indole-3-carboxylate
CCCCn1c(c(c2c1ccc(c2)OC)C(=O)OCC)C
InChI=1S/C17H23NO3/c1-5-7-10-18-12(3)16(17(19)21-6-2)14-11-13(20-4)8-9-15(14)18/h8-9,11H,5-7,10H2,1-4H3
IYRWACIRTUHTIV-UHFFFAOYSA-N
CSID:2372791, http://www.chemspider.com/Chemical-Structure.2372791.html (accessed 12:10, Apr 24, 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): 390.74 (Adapted Stein & Brown method) Melting Pt (deg C): 142.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-007 (Modified Grain method) Subcooled liquid VP: 1.39E-005 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): 0.7166 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.766E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -5.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0790 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8653 (weeks ) Biowin4 (Primary Survey Model) : 3.9369 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6552 Biowin6 (MITI Non-Linear Model): 0.5949 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0754 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00185 Pa (1.39E-005 mm Hg) Log Koa (Koawin est ): 11.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00162 Octanol/air (Koa) model: 0.0261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0552 Mackay model : 0.115 Octanol/air (Koa) model: 0.676 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.5052 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.147E+004 Log Koc: 4.060 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 = 3.173 (BCF = 1489) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 2.47E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.032E+004 hours (1680 days) Half-Life from Model Lake : 4.4E+005 hours (1.834E+004 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 0.08 1.24 1000 Water 16.8 360 1000 Soil 62.6 720 1000 Sediment 20.5 3.24e+003 0 Persistence Time: 626 hr
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