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Ethyl 3-(3-ethoxy-3-oxo-1-propen-2-yl)-5-methoxy-1H-indole-2-carboxylate
CCOC(=O)c1c(c2cc(ccc2[nH]1)OC)C(=C)C(=O)OCC
InChI=1S/C17H19NO5/c1-5-22-16(19)10(3)14-12-9-11(21-4)7-8-13(12)18-15(14)17(20)23-6-2/h7-9,18H,3,5-6H2,1-2,4H3
DOKLJERJMHEUJI-UHFFFAOYSA-N
CSID:555252, http://www.chemspider.com/Chemical-Structure.555252.html (accessed 09:34, Apr 25, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.31 (Adapted Stein & Brown method) Melting Pt (deg C): 135.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-007 (Modified Grain method) Subcooled liquid VP: 3.14E-006 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): 10.95 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.304E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -10.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0767 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7202 (weeks-months) Biowin4 (Primary Survey Model) : 3.9249 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7878 Biowin6 (MITI Non-Linear Model): 0.7138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7377 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): 0.000419 Pa (3.14E-006 mm Hg) Log Koa (Koawin est ): 14.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00717 Octanol/air (Koa) model: 37.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.206 Mackay model : 0.364 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.0164 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.897 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1683 Log Koc: 3.226 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.097E-002 L/mol-sec Kb Half-Life at pH 8: 195.797 days Kb Half-Life at pH 7: 5.361 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.958 (BCF = 90.77) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 4.57E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.282E+009 hours (9.509E+007 days) Half-Life from Model Lake : 2.49E+010 hours (1.037E+009 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 4.41e-006 1.58 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.752 8.1e+003 0 Persistence Time: 1.84e+003 hr
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