Try beta.chemspider
1,2-Bis(4-fluorophenyl)-1,2-ethanedione
c1cc(ccc1C(=O)C(=O)c2ccc(cc2)F)F
InChI=1S/C14H8F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
BRKULQOUSCHDGS-UHFFFAOYSA-N
CSID:109694, http://www.chemspider.com/Chemical-Structure.109694.html (accessed 21:05, Jun 29, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.37 (Adapted Stein & Brown method) Melting Pt (deg C): 105.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.37E-005 (Modified Grain method) Subcooled liquid VP: 0.000326 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): 10.35 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.681E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9897 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8412 (months ) Biowin4 (Primary Survey Model) : 3.5194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0802 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 0.0435 Pa (0.000326 mm Hg) Log Koa (Koawin est ): 10.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9E-005 Octanol/air (Koa) model: 0.00521 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00249 Mackay model : 0.00549 Octanol/air (Koa) model: 0.294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4530 E-12 cm3/molecule-sec Half-Life = 2.402 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.824 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00399 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 606.9 Log Koc: 2.783 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 = 2.348 (BCF = 222.6) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.75E+004 hours (3646 days) Half-Life from Model Lake : 9.546E+005 hours (3.978E+004 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0459 57.6 1000 Water 8.79 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.39 1.3e+004 0 Persistence Time: 2.81e+003 hr
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