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3-Hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one
c1ccc(cc1)C(=O)CC2(c3ccccc3NC2=O)O
InChI=1S/C16H13NO3/c18-14(11-6-2-1-3-7-11)10-16(20)12-8-4-5-9-13(12)17-15(16)19/h1-9,20H,10H2,(H,17,19)
BIOYMYKQUHGHGY-UHFFFAOYSA-N
CSID:89475, http://www.chemspider.com/Chemical-Structure.89475.html (accessed 19:16, May 21, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.05 (Adapted Stein & Brown method) Melting Pt (deg C): 200.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-011 (Modified Grain method) Subcooled liquid VP: 1.15E-009 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): 898.7 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8598.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.340E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -11.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7814 Biowin2 (Non-Linear Model) : 0.8216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3417 (weeks-months) Biowin4 (Primary Survey Model) : 3.4968 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3523 Biowin6 (MITI Non-Linear Model): 0.1734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0726 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): 1.53E-007 Pa (1.15E-009 mm Hg) Log Koa (Koawin est ): 13.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.6 Octanol/air (Koa) model: 3.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5451 E-12 cm3/molecule-sec Half-Life = 0.547 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.88 Log Koc: 1.378 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 = -0.347 (BCF = 0.4501) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 6.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.534E+010 hours (6.392E+008 days) Half-Life from Model Lake : 1.673E+011 hours (6.973E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000719 13.1 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.21e+003 hr
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