3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CCCN1c2ccccc2C(C1=O)(CC(=O)c3ccc(c(c3)OC)OC)O
InChI=1S/C21H23NO5/c1-4-11-22-16-8-6-5-7-15(16)21(25,20(22)24)13-17(23)14-9-10-18(26-2)19(12-14)27-3/h5-10,12,25H,4,11,13H2,1-3H3
GVQGFEPAXJETEB-UHFFFAOYSA-N
CSID:2213380, http://www.chemspider.com/Chemical-Structure.2213380.html (accessed 08:53, Mar 29, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.52 (Adapted Stein & Brown method) Melting Pt (deg C): 223.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-013 (Modified Grain method) Subcooled liquid VP: 3.55E-011 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): 91.77 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 515.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.404E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -12.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8685 Biowin2 (Non-Linear Model) : 0.9413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9777 (months ) Biowin4 (Primary Survey Model) : 3.4988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5226 Biowin6 (MITI Non-Linear Model): 0.2337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9306 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): 4.73E-009 Pa (3.55E-011 mm Hg) Log Koa (Koawin est ): 14.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 634 Octanol/air (Koa) model: 76.2 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 = 42.4097 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.026 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 55.81 Log Koc: 1.747 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 = 0.003 (BCF = 1.007) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 7.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.428E+011 hours (5.95E+009 days) Half-Life from Model Lake : 1.558E+012 hours (6.491E+010 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.00207 6.05 1000 Water 23.2 1.44e+003 1000 Soil 76.7 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.88e+003 hr
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