- Double-bond stereo
2-Ethoxyethyl 4-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}benzoate
CCOCCOC(=O)c1ccc(cc1)NC(=O)/C=C/c2ccc(cc2)OC
InChI=1S/C21H23NO5/c1-3-26-14-15-27-21(24)17-7-9-18(10-8-17)22-20(23)13-6-16-4-11-19(25-2)12-5-16/h4-13H,3,14-15H2,1-2H3,(H,22,23)/b13-6+
FOXPRPWRHHUQTJ-AWNIVKPZSA-N
CSID:1269201, http://www.chemspider.com/Chemical-Structure.1269201.html (accessed 16:37, Apr 19, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.17 (Adapted Stein & Brown method) Melting Pt (deg C): 224.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-011 (Modified Grain method) Subcooled liquid VP: 6.3E-009 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): 3.888 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.763E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -13.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7406 Biowin2 (Non-Linear Model) : 0.9662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4020 (weeks-months) Biowin4 (Primary Survey Model) : 3.8165 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5074 Biowin6 (MITI Non-Linear Model): 0.2234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6308 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): 8.4E-007 Pa (6.3E-009 mm Hg) Log Koa (Koawin est ): 16.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57 Octanol/air (Koa) model: 2.13E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.5959 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.2559 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.776 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 622 Log Koc: 2.794 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec Kb Half-Life at pH 8: 97.540 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.081 (BCF = 120.5) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.785E+011 hours (4.077E+010 days) Half-Life from Model Lake : 1.067E+013 hours (4.448E+011 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 1.78e-006 3.23 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.85e+003 hr
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