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- Double-bond stereo
(2E)-3-(4-Fluorophenyl)-1-(4-methylphenyl)-2-propen-1-one
Cc1ccc(cc1)C(=O)/C=C/c2ccc(cc2)F
InChI=1S/C16H13FO/c1-12-2-7-14(8-3-12)16(18)11-6-13-4-9-15(17)10-5-13/h2-11H,1H3/b11-6+
LUUPODNGYDYQLY-IZZDOVSWSA-N
CSID:4642930, http://www.chemspider.com/Chemical-Structure.4642930.html (accessed 05:25, Aug 4, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.50 (Adapted Stein & Brown method) Melting Pt (deg C): 102.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-005 (Modified Grain method) Subcooled liquid VP: 0.000221 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): 4.629 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5156 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 : 2.98E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.636E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -4.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1153 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1639 (months ) Biowin4 (Primary Survey Model) : 3.4238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2520 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8381 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): 0.0295 Pa (0.000221 mm Hg) Log Koa (Koawin est ): 9.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000102 Octanol/air (Koa) model: 0.000518 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00366 Mackay model : 0.00808 Octanol/air (Koa) model: 0.0398 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.8125 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 29.4725 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.787 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.355 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): 0.00587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9418 Log Koc: 3.974 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 = 1.852 (BCF = 71.12) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 2.98E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3047 hours (127 days) Half-Life from Model Lake : 3.337E+004 hours (1390 days) Removal In Wastewater Treatment: Total removal: 51.23 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.151 7.01 1000 Water 11.7 1.44e+003 1000 Soil 78.7 2.88e+003 1000 Sediment 9.39 1.3e+004 0 Persistence Time: 1.87e+003 hr
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