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3-[2-(4-Cyclohexylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one
CCN1c2ccccc2C(C1=O)(CC(=O)c3ccc(cc3)C4CCCCC4)O
InChI=1S/C24H27NO3/c1-2-25-21-11-7-6-10-20(21)24(28,23(25)27)16-22(26)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h6-7,10-15,17,28H,2-5,8-9,16H2,1H3
DNEPQDVMKRDLLE-UHFFFAOYSA-N
CSID:4296175, http://www.chemspider.com/Chemical-Structure.4296175.html (accessed 06:36, Jun 17, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.39 (Adapted Stein & Brown method) Melting Pt (deg C): 231.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-014 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.4207 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.253E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -9.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6556 Biowin2 (Non-Linear Model) : 0.2211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0013 (months ) Biowin4 (Primary Survey Model) : 3.2644 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1550 Biowin6 (MITI Non-Linear Model): 0.0488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9304 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-009 Pa (1.15E-011 mm Hg) Log Koa (Koawin est ): 14.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+003 Octanol/air (Koa) model: 84.5 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 = 35.9815 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.567 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 : 2210 Log Koc: 3.344 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 = 2.067 (BCF = 116.8) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 3.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.346E+008 hours (1.394E+007 days) Half-Life from Model Lake : 3.65E+009 hours (1.521E+008 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.104 7.14 1000 Water 9.64 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 14.4 1.3e+004 0 Persistence Time: 2.23e+003 hr
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