Try beta.chemspider
1-Bromo-3-(4-fluorophenyl)acetone
c1cc(ccc1CC(=O)CBr)F
InChI=1S/C9H8BrFO/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-4H,5-6H2
QDJUSRTUXULGIV-UHFFFAOYSA-N
CSID:16024467, http://www.chemspider.com/Chemical-Structure.16024467.html (accessed 06:01, May 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.25 (Adapted Stein & Brown method) Melting Pt (deg C): 53.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00689 (Modified Grain method) Subcooled liquid VP: 0.0127 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): 569.3 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 557.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.680E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -4.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1571 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2132 (months ) Biowin4 (Primary Survey Model) : 3.4725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2832 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3258 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): 1.69 Pa (0.0127 mm Hg) Log Koa (Koawin est ): 6.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-006 Octanol/air (Koa) model: 1.17E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-005 Mackay model : 0.000142 Octanol/air (Koa) model: 9.36E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8723 E-12 cm3/molecule-sec Half-Life = 2.762 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 261.2 Log Koc: 2.417 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 = 0.853 (BCF = 7.126) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 5.38E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1656 hours (68.99 days) Half-Life from Model Lake : 1.819E+004 hours (758 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.17 66.3 1000 Water 28.2 1.44e+003 1000 Soil 70.5 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 1.21e+003 hr
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