- Double-bond stereo
(2E)-1-(4-Ethoxyphenyl)-3-(2-fluorophenyl)-2-propen-1-one
CCOc1ccc(cc1)C(=O)/C=C/c2ccccc2F
InChI=1S/C17H15FO2/c1-2-20-15-10-7-14(8-11-15)17(19)12-9-13-5-3-4-6-16(13)18/h3-12H,2H2,1H3/b12-9+
XLROXJKHOIAHTM-FMIVXFBMSA-N
CSID:4488291, http://www.chemspider.com/Chemical-Structure.4488291.html (accessed 23:42, Apr 19, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.28 (Adapted Stein & Brown method) Melting Pt (deg C): 117.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-006 (Modified Grain method) Subcooled liquid VP: 6.03E-005 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): 2.998 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.743E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -6.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0524 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1143 (months ) Biowin4 (Primary Survey Model) : 3.5261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3663 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3419 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): 0.00804 Pa (6.03E-005 mm Hg) Log Koa (Koawin est ): 10.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000373 Octanol/air (Koa) model: 0.00762 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0133 Mackay model : 0.029 Octanol/air (Koa) model: 0.379 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.8125 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 50.4725 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.684 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7793 Log Koc: 3.892 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 = 1.871 (BCF = 74.31) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.541E+004 hours (1892 days) Half-Life from Model Lake : 4.955E+005 hours (2.065E+004 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.051 4.46 1000 Water 9.79 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 8.21 1.3e+004 0 Persistence Time: 2.31e+003 hr
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