Try beta.chemspider
3-[2-(4-Chlorophenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one
CCc1ccc2c(c1)C(C(=O)N2)(CC(=O)c3ccc(cc3)Cl)O
InChI=1S/C18H16ClNO3/c1-2-11-3-8-15-14(9-11)18(23,17(22)20-15)10-16(21)12-4-6-13(19)7-5-12/h3-9,23H,2,10H2,1H3,(H,20,22)
AHFKZGSXMZEVAW-UHFFFAOYSA-N
CSID:2136329, http://www.chemspider.com/Chemical-Structure.2136329.html (accessed 01:51, Apr 26, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.95 (Adapted Stein & Brown method) Melting Pt (deg C): 220.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-013 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 14.21 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 186.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.527E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -11.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4958 Biowin2 (Non-Linear Model) : 0.0693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9001 (months ) Biowin4 (Primary Survey Model) : 3.1678 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1008 Biowin6 (MITI Non-Linear Model): 0.0193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7036 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): 8.09E-009 Pa (6.07E-011 mm Hg) Log Koa (Koawin est ): 14.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 371 Octanol/air (Koa) model: 151 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 = 23.3712 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.492 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 : 121 Log Koc: 2.083 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 = 0.949 (BCF = 8.896) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 6.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.571E+010 hours (6.544E+008 days) Half-Life from Model Lake : 1.713E+011 hours (7.139E+009 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.0068 11 1000 Water 9.96 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.436 1.3e+004 0 Persistence Time: 2.71e+003 hr
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