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1-(4-Benzoylphenyl)-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one
Cc1cc2c(n1c3ccc(cc3)C(=O)c4ccccc4)CC(CC2=O)(C)C
InChI=1S/C24H23NO2/c1-16-13-20-21(14-24(2,3)15-22(20)26)25(16)19-11-9-18(10-12-19)23(27)17-7-5-4-6-8-17/h4-13H,14-15H2,1-3H3
QGJUQWIBRDDKTR-UHFFFAOYSA-N
CSID:3428963, http://www.chemspider.com/Chemical-Structure.3428963.html (accessed 20:31, May 13, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.67 (Adapted Stein & Brown method) Melting Pt (deg C): 211.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-010 (Modified Grain method) Subcooled liquid VP: 3.14E-008 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): 0.05957 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.590E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -11.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6445 Biowin2 (Non-Linear Model) : 0.1489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0245 (months ) Biowin4 (Primary Survey Model) : 3.0020 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0403 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7908 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): 4.19E-006 Pa (3.14E-008 mm Hg) Log Koa (Koawin est ): 17.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.717 Octanol/air (Koa) model: 1.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.8126 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.187E+004 Log Koc: 4.963 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 = 2.943 (BCF = 876.7) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 2.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.07E+010 hours (1.696E+009 days) Half-Life from Model Lake : 4.44E+011 hours (1.85E+010 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 3.04e-006 1.66 1000 Water 2.89 1.44e+003 1000 Soil 53.6 2.88e+003 1000 Sediment 43.5 1.3e+004 0 Persistence Time: 4.91e+003 hr
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