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5-Chloro-3-hydroxy-3-(2-oxo-2-phenylethyl)-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one
c1ccc(cc1)CCN2c3ccc(cc3C(C2=O)(CC(=O)c4ccccc4)O)Cl
InChI=1S/C24H20ClNO3/c25-19-11-12-21-20(15-19)24(29,16-22(27)18-9-5-2-6-10-18)23(28)26(21)14-13-17-7-3-1-4-8-17/h1-12,15,29H,13-14,16H2
KVACIXYUAGHRPR-UHFFFAOYSA-N
CSID:3243134, http://www.chemspider.com/Chemical-Structure.3243134.html (accessed 12:06, Aug 1, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.75 (Adapted Stein & Brown method) Melting Pt (deg C): 241.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-014 (Modified Grain method) Subcooled liquid VP: 2.32E-012 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): 4.126 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.372E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -11.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.5207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8094 (months ) Biowin4 (Primary Survey Model) : 3.1326 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0384 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2809 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): 3.09E-010 Pa (2.32E-012 mm Hg) Log Koa (Koawin est ): 14.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E+003 Octanol/air (Koa) model: 150 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 = 106.8662 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.201 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs 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 : 1.04E+004 Log Koc: 4.017 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 = 1.015 (BCF = 10.36) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 8.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.414E+010 hours (5.893E+008 days) Half-Life from Model Lake : 1.543E+011 hours (6.429E+009 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.0479 2.34 1000 Water 13.3 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.728 1.3e+004 0 Persistence Time: 1.82e+003 hr
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