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Ethyl {3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CCOC(=O)CN1c2ccccc2C(C1=O)(CC(=O)c3cc(ccc3O)O)O
InChI=1S/C20H19NO7/c1-2-28-18(25)11-21-15-6-4-3-5-14(15)20(27,19(21)26)10-17(24)13-9-12(22)7-8-16(13)23/h3-9,22-23,27H,2,10-11H2,1H3
FIBCAYWMFRHQPK-UHFFFAOYSA-N
CSID:2181710, http://www.chemspider.com/Chemical-Structure.2181710.html (accessed 05:40, Jul 6, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.66 (Adapted Stein & Brown method) Melting Pt (deg C): 251.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-015 (Modified Grain method) Subcooled liquid VP: 4.8E-013 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): 1289 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Benzyl Alcohols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.452E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -16.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0029 Biowin2 (Non-Linear Model) : 0.9811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3117 (weeks-months) Biowin4 (Primary Survey Model) : 3.6298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5560 Biowin6 (MITI Non-Linear Model): 0.2871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7942 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): 6.4E-011 Pa (4.8E-013 mm Hg) Log Koa (Koawin est ): 17.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E+004 Octanol/air (Koa) model: 9.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.8115 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.070 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.17 Log Koc: 1.893 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.597 (BCF = 0.2531) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 1.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.045E+015 hours (4.354E+013 days) Half-Life from Model Lake : 1.14E+016 hours (4.749E+014 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.27e-005 6.14 1000 Water 37.6 900 1000 Soil 62.3 1.8e+003 1000 Sediment 0.0844 8.1e+003 0 Persistence Time: 1.1e+003 hr
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