- Double-bond stereo
Ethyl 2-{[(1E)-3-(3,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino}benzoate
CCOC(=O)c1ccccc1N/C=C/C(=O)c2ccc(c(c2)OC)OC
InChI=1S/C20H21NO5/c1-4-26-20(23)15-7-5-6-8-16(15)21-12-11-17(22)14-9-10-18(24-2)19(13-14)25-3/h5-13,21H,4H2,1-3H3/b12-11+
WPRGSJPMZXBWID-VAWYXSNFSA-N
CSID:868187, http://www.chemspider.com/Chemical-Structure.868187.html (accessed 06:38, Mar 29, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.68 (Adapted Stein & Brown method) Melting Pt (deg C): 188.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-009 (Modified Grain method) Subcooled liquid VP: 2.52E-007 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): 1.939 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.194E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -12.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7894 Biowin2 (Non-Linear Model) : 0.9849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2803 (weeks-months) Biowin4 (Primary Survey Model) : 3.5876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4696 Biowin6 (MITI Non-Linear Model): 0.1611 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3335 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): 3.36E-005 Pa (2.52E-007 mm Hg) Log Koa (Koawin est ): 16.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0893 Octanol/air (Koa) model: 3.84E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.763 Mackay model : 0.877 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9114 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 47.5074 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.796 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.702 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 379.4 Log Koc: 2.579 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 = 1.590 (BCF = 38.94) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.84E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.999E+010 hours (2.499E+009 days) Half-Life from Model Lake : 6.544E+011 hours (2.727E+010 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 7.19e-007 5.49 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.01 8.1e+003 0 Persistence Time: 1.9e+003 hr
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