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Ethyl [5-(benzyloxy)-1H-indol-3-yl](oxo)acetate
CCOC(=O)C(=O)c1c[nH]c2c1cc(cc2)OCc3ccccc3
InChI=1S/C19H17NO4/c1-2-23-19(22)18(21)16-11-20-17-9-8-14(10-15(16)17)24-12-13-6-4-3-5-7-13/h3-11,20H,2,12H2,1H3
GEOTYZHKCQCORI-UHFFFAOYSA-N
CSID:221830, http://www.chemspider.com/Chemical-Structure.221830.html (accessed 14:06, Jun 14, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.35 (Adapted Stein & Brown method) Melting Pt (deg C): 195.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-009 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 4.783 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.939E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -11.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0278 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5887 (weeks-months) Biowin4 (Primary Survey Model) : 3.6922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3572 Biowin6 (MITI Non-Linear Model): 0.1632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4843 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): 1.81E-005 Pa (1.36E-007 mm Hg) Log Koa (Koawin est ): 15.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.165 Octanol/air (Koa) model: 282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.857 Mackay model : 0.93 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.2041 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6221 Log Koc: 3.794 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 = 2.250 (BCF = 177.9) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.311E+009 hours (3.046E+008 days) Half-Life from Model Lake : 7.976E+010 hours (3.323E+009 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 9.92e-006 1.21 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.77 8.1e+003 0 Persistence Time: 1.87e+003 hr
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