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1-(3-Benzoyl-2-methyl-1-indolizinyl)-2,2,2-trifluoroethanone
Cc1c(c2ccccn2c1C(=O)c3ccccc3)C(=O)C(F)(F)F
InChI=1S/C18H12F3NO2/c1-11-14(17(24)18(19,20)21)13-9-5-6-10-22(13)15(11)16(23)12-7-3-2-4-8-12/h2-10H,1H3
UADIATBQGWDGGL-UHFFFAOYSA-N
CSID:1741731, http://www.chemspider.com/Chemical-Structure.1741731.html (accessed 03:50, Jul 8, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.75 (Adapted Stein & Brown method) Melting Pt (deg C): 158.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-007 (Modified Grain method) Subcooled liquid VP: 5.09E-006 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): 1.462 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.500E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -10.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2658 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8563 (months ) Biowin4 (Primary Survey Model) : 2.9873 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1296 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9602 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): 0.000679 Pa (5.09E-006 mm Hg) Log Koa (Koawin est ): 15.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00442 Octanol/air (Koa) model: 463 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.138 Mackay model : 0.261 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.7683 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.191 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.404E+004 Log Koc: 4.147 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 = 1.832 (BCF = 67.85) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 3.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.427E+009 hours (1.428E+008 days) Half-Life from Model Lake : 3.738E+010 hours (1.558E+009 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 1.67e-006 2.38 1000 Water 7.92 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.91 1.3e+004 0 Persistence Time: 3.04e+003 hr
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