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- Double-bond stereo
2-(4-Methoxyphenyl)-2-oxoethyl (2E)-3-[4-(trifluoromethoxy)phenyl]acrylate
COc1ccc(cc1)C(=O)COC(=O)/C=C/c2ccc(cc2)OC(F)(F)F
InChI=1S/C19H15F3O5/c1-25-15-9-5-14(6-10-15)17(23)12-26-18(24)11-4-13-2-7-16(8-3-13)27-19(20,21)22/h2-11H,12H2,1H3/b11-4+
RVKIZTZCYXBMSH-NYYWCZLTSA-N
CSID:11112468, http://www.chemspider.com/Chemical-Structure.11112468.html (accessed 15:18, Apr 26, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.20 (Adapted Stein & Brown method) Melting Pt (deg C): 159.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-007 (Modified Grain method) Subcooled liquid VP: 2.67E-006 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): 0.8191 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.781E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -8.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4909 Biowin2 (Non-Linear Model) : 0.5154 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8472 (months ) Biowin4 (Primary Survey Model) : 3.3856 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6127 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0080 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): 0.000356 Pa (2.67E-006 mm Hg) Log Koa (Koawin est ): 12.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00843 Octanol/air (Koa) model: 1.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.403 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.5104 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 64.1704 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.087 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.000 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): 0.318 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3694 Log Koc: 3.568 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.873E-001 L/mol-sec Kb Half-Life at pH 8: 42.833 days Kb Half-Life at pH 7: 1.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.791 (BCF = 61.76) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+007 hours (4.405E+005 days) Half-Life from Model Lake : 1.153E+008 hours (4.806E+006 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.000666 3.6 1000 Water 8.04 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.33 1.3e+004 0 Persistence Time: 3e+003 hr
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