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- Double-bond stereo
(2E,4E)-5-(4-Fluorophenyl)-2,4-pentadienal
c1cc(ccc1/C=C/C=C/C=O)F
InChI=1S/C11H9FO/c12-11-7-5-10(6-8-11)4-2-1-3-9-13/h1-9H/b3-1+,4-2+
RJDFBVBPWYJKEG-ZPUQHVIOSA-N
CSID:4736261, http://www.chemspider.com/Chemical-Structure.4736261.html (accessed 02:22, Jul 2, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.51 (Adapted Stein & Brown method) Melting Pt (deg C): 26.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.013 (Modified Grain method) Subcooled liquid VP: 0.0132 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): 240.1 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 728.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-006 atm-m3/mole Group Method: 4.15E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.255E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -4.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1383 Biowin2 (Non-Linear Model) : 0.0550 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4252 (weeks-months) Biowin4 (Primary Survey Model) : 3.8036 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6744 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2828 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): 1.76 Pa (0.0132 mm Hg) Log Koa (Koawin est ): 6.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-006 Octanol/air (Koa) model: 1.57E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-005 Mackay model : 0.000136 Octanol/air (Koa) model: 0.000126 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.4543 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.903 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.555200 E-17 cm3/molecule-sec Half-Life = 0.737 Days (at 7E11 mol/cm3) Half-Life = 17.685 Hrs Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 612.3 Log Koc: 2.787 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 = 1.445 (BCF = 27.86) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 4.15E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1874 hours (78.08 days) Half-Life from Model Lake : 2.055E+004 hours (856.5 days) Removal In Wastewater Treatment: Total removal: 4.28 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.142 3.13 1000 Water 20.6 900 1000 Soil 79 1.8e+003 1000 Sediment 0.298 8.1e+003 0 Persistence Time: 1e+003 hr
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