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- Double-bond stereo
Pentafluorophenyl (2E)-3-phenylacrylate
O=C(Oc1c(F)c(F)c(F)c(F)c1F)\C=C\c2ccccc2
InChI=1S/C15H7F5O2/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
QZIXHYDVJYZHNN-VOTSOKGWSA-N
CSID:9624684, http://www.chemspider.com/Chemical-Structure.9624684.html (accessed 02:00, Jul 7, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.99 (Adapted Stein & Brown method) Melting Pt (deg C): 95.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000138 (Modified Grain method) Subcooled liquid VP: 0.000671 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): 1.253 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.553E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -3.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.1497 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6323 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2614 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6019 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): 0.0895 Pa (0.000671 mm Hg) Log Koa (Koawin est ): 8.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.35E-005 Octanol/air (Koa) model: 6.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00121 Mackay model : 0.00268 Octanol/air (Koa) model: 0.00549 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.8939 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.5539 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.862 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.227 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): 0.00194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.106E+004 Log Koc: 4.852 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.030E+000 L/mol-sec Kb Half-Life at pH 8: 7.787 days Kb Half-Life at pH 7: 77.872 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.823 (BCF = 665.7) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 3.31E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 315.4 hours (13.14 days) Half-Life from Model Lake : 3589 hours (149.5 days) Removal In Wastewater Treatment: Total removal: 60.21 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.59 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.072 8.1 1000 Water 5.46 4.32e+003 1000 Soil 84.4 8.64e+003 1000 Sediment 10.1 3.89e+004 0 Persistence Time: 4.91e+003 hr
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