- Double-bond stereo
4-Biphenylyl (2E)-3-(4-ethoxy-3-methoxyphenyl)acrylate
CCOc1ccc(cc1OC)/C=C/C(=O)Oc2ccc(cc2)c3ccccc3
InChI=1S/C24H22O4/c1-3-27-22-15-9-18(17-23(22)26-2)10-16-24(25)28-21-13-11-20(12-14-21)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3/b16-10+
MKHXDAWABQGDIM-MHWRWJLKSA-N
CSID:1275296, http://www.chemspider.com/Chemical-Structure.1275296.html (accessed 17:44, Mar 28, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.35 (Adapted Stein & Brown method) Melting Pt (deg C): 196.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-010 (Modified Grain method) Subcooled liquid VP: 4.28E-008 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): 0.09308 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.583E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -7.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1354 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4177 (weeks-months) Biowin4 (Primary Survey Model) : 3.6956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4936 Biowin6 (MITI Non-Linear Model): 0.2270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1568 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): 5.71E-006 Pa (4.28E-008 mm Hg) Log Koa (Koawin est ): 13.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.526 Octanol/air (Koa) model: 3.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.1064 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 52.7664 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.562 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.432 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): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.03E+005 Log Koc: 5.308 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.190E-001 L/mol-sec Kb Half-Life at pH 8: 67.435 days Kb Half-Life at pH 7: 1.846 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.515 (BCF = 3272) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 5.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.075E+006 hours (8.646E+004 days) Half-Life from Model Lake : 2.264E+007 hours (9.432E+005 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.0402 4.29 1000 Water 6.34 900 1000 Soil 55.4 1.8e+003 1000 Sediment 38.3 8.1e+003 0 Persistence Time: 2.3e+003 hr
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