- Double-bond stereo
Benzyl (2E)-3-phenylacrylate
c1ccc(cc1)COC(=O)/C=C/c2ccccc2
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
NGHOLYJTSCBCGC-VAWYXSNFSA-N
CSID:4437893, http://www.chemspider.com/Chemical-Structure.4437893.html (accessed 06:23, Mar 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.81 (Adapted Stein & Brown method) Melting Pt (deg C): 87.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.86E-005 (Modified Grain method) MP (exp database): 39 deg C BP (exp database): 350 deg C VP (exp database): 1.00E-05 mm Hg at 25 deg C Subcooled liquid VP: 1.38E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.269 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-007 atm-m3/mole Group Method: 1.04E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.335E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -4.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0645 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8568 (weeks ) Biowin4 (Primary Survey Model) : 3.7427 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3858 Biowin6 (MITI Non-Linear Model): 0.3157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3356 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): 0.00184 Pa (1.38E-005 mm Hg) Log Koa (Koawin est ): 8.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00163 Octanol/air (Koa) model: 0.000207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0556 Mackay model : 0.115 Octanol/air (Koa) model: 0.0163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9126 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 30.5726 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.598 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.198 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): 0.0855 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.039E+004 Log Koc: 4.017 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.794E-002 L/mol-sec Kb Half-Life at pH 8: 211.438 days Kb Half-Life at pH 7: 5.789 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.430 (BCF = 269.1) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.69E+004 hours (3621 days) Half-Life from Model Lake : 9.482E+005 hours (3.951E+004 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.137 6.81 1000 Water 17.3 360 1000 Soil 80 720 1000 Sediment 2.52 3.24e+003 0 Persistence Time: 696 hr
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