- Double-bond stereo
3-Phenylpropyl (2E)-3-phenylacrylate
c1ccc(cc1)CCCOC(=O)/C=C/c2ccccc2
InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+
LYRAHIUDQRJGGZ-BUHFOSPRSA-N
CSID:4478589, http://www.chemspider.com/Chemical-Structure.4478589.html (accessed 22:57, Mar 22, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.02 (Adapted Stein & Brown method) Melting Pt (deg C): 105.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-006 (Modified Grain method) Subcooled liquid VP: 4.4E-005 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): 0.9383 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-007 atm-m3/mole Group Method: 3.22E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.648E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -4.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1058 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7200 (weeks-months) Biowin4 (Primary Survey Model) : 3.6337 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4012 Biowin6 (MITI Non-Linear Model): 0.3264 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2731 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): 0.00587 Pa (4.4E-005 mm Hg) Log Koa (Koawin est ): 9.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000511 Octanol/air (Koa) model: 0.00114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0181 Mackay model : 0.0393 Octanol/air (Koa) model: 0.0838 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8182 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 33.4782 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.165 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.834 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): 0.0287 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.535E+004 Log Koc: 4.548 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec Kb Half-Life at pH 8: 2.285 years Kb Half-Life at pH 7: 22.845 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.186 (BCF = 1535) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 3.22E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.968E+004 hours (1236 days) Half-Life from Model Lake : 3.239E+005 hours (1.349E+004 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.0948 6.32 1000 Water 9.58 900 1000 Soil 65.9 1.8e+003 1000 Sediment 24.4 8.1e+003 0 Persistence Time: 1.78e+003 hr
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