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Methyl (3-propionyl-1H-indol-1-yl)acetate
CCC(=O)c1cn(c2c1cccc2)CC(=O)OC
InChI=1S/C14H15NO3/c1-3-13(16)11-8-15(9-14(17)18-2)12-7-5-4-6-10(11)12/h4-8H,3,9H2,1-2H3
KCCPHRCAGDHDCC-UHFFFAOYSA-N
CSID:830007, http://www.chemspider.com/Chemical-Structure.830007.html (accessed 11:33, Aug 2, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.55 (Adapted Stein & Brown method) Melting Pt (deg C): 124.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-006 (Modified Grain method) Subcooled liquid VP: 5.33E-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): 265.2 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 531.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.632E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -8.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8118 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7749 (weeks ) Biowin4 (Primary Survey Model) : 3.7006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5847 Biowin6 (MITI Non-Linear Model): 0.5555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0317 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): 0.00711 Pa (5.33E-005 mm Hg) Log Koa (Koawin est ): 10.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000422 Octanol/air (Koa) model: 0.0112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.015 Mackay model : 0.0327 Octanol/air (Koa) model: 0.474 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.1230 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.1 Log Koc: 2.676 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.242 (BCF = 1.746) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.412E+006 hours (3.505E+005 days) Half-Life from Model Lake : 9.177E+007 hours (3.824E+006 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 0.00202 1.81 1000 Water 20 360 1000 Soil 79.9 720 1000 Sediment 0.104 3.24e+003 0 Persistence Time: 734 hr
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