Try beta.chemspider
4-(4-Fluorophenyl)-4-azatricyclo[5.2.2.0~2,6~]undecane-3,5,8,10-tetrone
c1cc(ccc1N2C(=O)C3C4CC(=O)C(C3C2=O)CC4=O)F
InChI=1S/C16H12FNO4/c17-7-1-3-8(4-2-7)18-15(21)13-9-5-11(19)10(6-12(9)20)14(13)16(18)22/h1-4,9-10,13-14H,5-6H2
WYHMLJNHFVVVQG-UHFFFAOYSA-N
CSID:4344168, http://www.chemspider.com/Chemical-Structure.4344168.html (accessed 05:54, Aug 9, 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) = -0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.23 (Adapted Stein & Brown method) Melting Pt (deg C): 219.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 7.823e+004 log Kow used: -0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3757.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.758E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.95 (KowWin est) Log Kaw used: -12.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1922 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0815 (months ) Biowin4 (Primary Survey Model) : 3.3821 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1908 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4116 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 11.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 0.0286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.696 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.2431 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.561 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.15 Log Koc: 1.304 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 = 0.500 (BCF = 3.162) log Kow used: -0.95 (estimated) Volatilization from Water: Henry LC: 2.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.306E+010 hours (1.794E+009 days) Half-Life from Model Lake : 4.698E+011 hours (1.957E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.15e-005 3.12 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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