1-(4'-Fluoro-3-biphenylyl)ethanone
Fc2ccc(c1cccc(C(=O)C)c1)cc2 CopyCopied
InChI=1S/C14H11FO/c1-10(16)12-3-2-4-13(9-12)11-5-7-14(15)8-6-11/h2-9H,1H3 CopyCopied
KBTYCHYYHABWFS-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1-(4'-Fluoro[1,1-biphenyl]-3-yl)ethanone
1-[3-(4-fluorophenyl)phenyl]ethan-1-one
ZINC02525753 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.90 (Adapted Stein & Brown method) Melting Pt (deg C): 90.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000109 (Modified Grain method) Subcooled liquid VP: 0.000462 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): 28.87 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-007 atm-m3/mole Group Method: 2.45E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.064E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -4.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1576 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2963 (weeks-months) Biowin4 (Primary Survey Model) : 3.5299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2760 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3988 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): 0.0616 Pa (0.000462 mm Hg) Log Koa (Koawin est ): 8.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E-005 Octanol/air (Koa) model: 2.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00176 Mackay model : 0.00388 Octanol/air (Koa) model: 0.00238 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.9658 E-12 cm3/molecule-sec Half-Life = 3.606 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 43.278 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2826 Log Koc: 3.451 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 = 1.261 (BCF = 18.25) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 2.45E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 351.3 hours (14.64 days) Half-Life from Model Lake : 3955 hours (164.8 days) Removal In Wastewater Treatment: Total removal: 16.73 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.41 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.53 86.5 1000 Water 17.2 900 1000 Soil 79.6 1.8e+003 1000 Sediment 1.73 8.1e+003 0 Persistence Time: 1.13e+003 hr
Click to predict properties on the Chemicalize site