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- Double-bond stereo
(1E,4E)-1,5-Bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-one
c1c(ccc(c1)C(F)(F)F)/C=C/C(=O)/C=C/c2ccc(cc2)C(F)(F)F
InChI=1S/C19H12F6O/c20-18(21,22)15-7-1-13(2-8-15)5-11-17(26)12-6-14-3-9-16(10-4-14)19(23,24)25/h1-12H/b11-5+,12-6+
OIUBVYQZMUKRRF-YDWXAUTNSA-N
CSID:4523331, http://www.chemspider.com/Chemical-Structure.4523331.html (accessed 08:49, Nov 28, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.31 (Adapted Stein & Brown method) Melting Pt (deg C): 118.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.73E-006 (Modified Grain method) Subcooled liquid VP: 5.7E-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): 0.03888 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00037299 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 : 2.09E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.434E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -4.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4628 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3325 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7425 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0770 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6133 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): 0.0076 Pa (5.7E-005 mm Hg) Log Koa (Koawin est ): 10.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000395 Octanol/air (Koa) model: 0.00256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0141 Mackay model : 0.0306 Octanol/air (Koa) model: 0.17 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.2169 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 45.5369 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.819 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.093E+005 Log Koc: 5.785 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 = 3.879 (BCF = 7577) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 2.09E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 541 hours (22.54 days) Half-Life from Model Lake : 6064 hours (252.6 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.0223 4.29 1000 Water 1.68 4.32e+003 1000 Soil 48.3 8.64e+003 1000 Sediment 50 3.89e+004 0 Persistence Time: 8.67e+003 hr
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