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- Double-bond stereo
Ethyl (2E)-4-oxo-4-phenyl-2-butenoate
CCOC(=O)/C=C/C(=O)c1ccccc1
InChI=1S/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
ACXLBHHUHSJENU-CMDGGOBGSA-N
CSID:4520607, http://www.chemspider.com/Chemical-Structure.4520607.html (accessed 12:22, May 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.03 (Adapted Stein & Brown method) Melting Pt (deg C): 64.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00067 (Modified Grain method) Subcooled liquid VP: 0.00157 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): 845.7 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2131.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.129E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -6.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9594 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8876 (weeks ) Biowin4 (Primary Survey Model) : 3.7647 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6693 Biowin6 (MITI Non-Linear Model): 0.7342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1564 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.209 Pa (0.00157 mm Hg) Log Koa (Koawin est ): 8.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-005 Octanol/air (Koa) model: 5.57E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000517 Mackay model : 0.00115 Octanol/air (Koa) model: 0.00444 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.3481 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 11.2791 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.034 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 11.380 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.15 Log Koc: 1.915 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.172E-001 L/mol-sec Kb Half-Life at pH 8: 25.286 days Kb Half-Life at pH 7: 252.861 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.014 (BCF = 0.9676) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 1.03E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.124E+004 hours (3385 days) Half-Life from Model Lake : 8.863E+005 hours (3.693E+004 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 0.179 23 1000 Water 23.8 360 1000 Soil 75.9 720 1000 Sediment 0.0822 3.24e+003 0 Persistence Time: 667 hr
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