Try beta.chemspider
Ethyl 4-{[3-(3,4-dimethoxyphenyl)acryloyl]amino}benzoate
CCOC(=O)c1ccc(cc1)NC(=O)C=Cc2ccc(c(c2)OC)OC
InChI=1S/C20H21NO5/c1-4-26-20(23)15-7-9-16(10-8-15)21-19(22)12-6-14-5-11-17(24-2)18(13-14)25-3/h5-13H,4H2,1-3H3,(H,21,22)
YZGOUGCGUSYYMH-UHFFFAOYSA-N
CSID:2721812, http://www.chemspider.com/Chemical-Structure.2721812.html (accessed 17:09, Apr 24, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.56 (Adapted Stein & Brown method) Melting Pt (deg C): 218.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 6.501 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4449 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.625E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -12.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2265 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3836 (weeks-months) Biowin4 (Primary Survey Model) : 3.9236 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6362 Biowin6 (MITI Non-Linear Model): 0.4083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2317 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): 1.65E-006 Pa (1.24E-008 mm Hg) Log Koa (Koawin est ): 16.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81 Octanol/air (Koa) model: 3.88E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.3387 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 56.9987 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.362 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.252 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): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1324 Log Koc: 3.122 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.957 (BCF = 90.5) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 4.36E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.532E+011 hours (1.055E+010 days) Half-Life from Model Lake : 2.762E+012 hours (1.151E+011 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 3.36e-006 4 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.752 8.1e+003 0 Persistence Time: 1.84e+003 hr
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