Try beta.chemspider
- Double-bond stereo
(2E)-3-[3-Fluoro-4-(trifluoromethoxy)phenyl]acrylic acid
c1cc(c(cc1/C=C/C(=O)O)F)OC(F)(F)F
InChI=1S/C10H6F4O3/c11-7-5-6(2-4-9(15)16)1-3-8(7)17-10(12,13)14/h1-5H,(H,15,16)/b4-2+
BMUYHTGYGJGQNY-DUXPYHPUSA-N
CSID:16499470, http://www.chemspider.com/Chemical-Structure.16499470.html (accessed 09:55, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.00 (Adapted Stein & Brown method) Melting Pt (deg C): 88.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000385 (Modified Grain method) Subcooled liquid VP: 0.00158 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): 86.06 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.472E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -6.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4974 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0330 (months ) Biowin4 (Primary Survey Model) : 3.6886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4509 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7675 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): 0.211 Pa (0.00158 mm Hg) Log Koa (Koawin est ): 9.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-005 Octanol/air (Koa) model: 0.00179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000514 Mackay model : 0.00114 Octanol/air (Koa) model: 0.125 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0840 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 29.7440 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.739 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.315 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): 0.000826 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 231.3 Log Koc: 2.364 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 = 0.500 (BCF = 3.162) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 7.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.317E+005 hours (5488 days) Half-Life from Model Lake : 1.437E+006 hours (5.988E+004 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.029 6.96 1000 Water 10.4 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.569 1.3e+004 0 Persistence Time: 2.5e+003 hr
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