Try beta.chemspider
- Double-bond stereo
(Z)-2-Phenylvinyl pentafluorobenzoate
Fc1c(c(F)c(F)c(F)c1F)C(=O)O/C=C\c2ccccc2
InChI=1S/C15H7F5O2/c16-10-9(11(17)13(19)14(20)12(10)18)15(21)22-7-6-8-4-2-1-3-5-8/h1-7H/b7-6-
PSIBTKZCFOMZSB-SREVYHEPSA-N
CSID:9682703, http://www.chemspider.com/Chemical-Structure.9682703.html (accessed 01:20, 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) = 4.81 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): 0.7844 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-005 atm-m3/mole Group Method: 1.44E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.274E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -3.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.848 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 ): 7.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.35E-005 Octanol/air (Koa) model: 1.73E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00121 Mackay model : 0.00268 Octanol/air (Koa) model: 0.00138 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.6312 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.2312 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.189 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.938 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 : 7.254E+004 Log Koc: 4.861 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.844E+000 L/mol-sec Kb Half-Life at pH 8: 2.820 days Kb Half-Life at pH 7: 28.202 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.007 (BCF = 1016) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 0.000144 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.016 hours Half-Life from Model Lake : 247 hours (10.29 days) Removal In Wastewater Treatment: Total removal: 71.65 percent Total biodegradation: 0.61 percent Total sludge adsorption: 69.30 percent Total to Air: 1.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0515 3.75 1000 Water 3.28 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 10.4 3.89e+004 0 Persistence Time: 4.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight