Try beta.chemspider
5-Chloro-3-hydroxy-1-(4-methylbenzyl)-3-(1-oxo-1-phenyl-2-propanyl)-1,3-dihydro-2H-indol-2-one
Cc1ccc(cc1)CN2c3ccc(cc3C(C2=O)(C(C)C(=O)c4ccccc4)O)Cl
InChI=1S/C25H22ClNO3/c1-16-8-10-18(11-9-16)15-27-22-13-12-20(26)14-21(22)25(30,24(27)29)17(2)23(28)19-6-4-3-5-7-19/h3-14,17,30H,15H2,1-2H3
CGFKVWYQIACLEN-UHFFFAOYSA-N
CSID:3039789, http://www.chemspider.com/Chemical-Structure.3039789.html (accessed 23:32, Jun 15, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.35 (Adapted Stein & Brown method) Melting Pt (deg C): 243.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.15E-015 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 1.329 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.493 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 : 9.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.973E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -11.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6521 Biowin2 (Non-Linear Model) : 0.1284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7564 (months ) Biowin4 (Primary Survey Model) : 3.1074 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1960 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9584 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): 2.23E-010 Pa (1.67E-012 mm Hg) Log Koa (Koawin est ): 15.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+004 Octanol/air (Koa) model: 403 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 = 109.8021 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 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 : 1.56E+004 Log Koc: 4.193 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 = 1.380 (BCF = 23.99) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 9.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.304E+010 hours (5.434E+008 days) Half-Life from Model Lake : 1.423E+011 hours (5.928E+009 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.0486 2.28 1000 Water 12.6 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 2.25 1.3e+004 0 Persistence Time: 1.83e+003 hr
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