ChemSpider 2D Image | 2-Ethoxyethyl 4-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]amino}benzoate | C22H25NO6

2-Ethoxyethyl 4-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]amino}benzoate

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID1269200
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Ethoxyethyl 4-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]amino}benzoate [ACD/IUPAC Name]
2-Ethoxyethyl 4-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoate
2-Ethoxyethyl-4-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]amino}benzoat [German] [ACD/IUPAC Name]
4-{[(2E)-3-(3,4-Diméthoxyphényl)-2-propenoyl]amino}benzoate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-, 2-ethoxyethyl ester [ACD/Index Name]
(E)-2-ethoxyethyl 4-(3-(3,4-dimethoxyphenyl)acrylamido)benzoate
292064-27-8 [RN]
2-ethoxyethyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoate
2-ethoxyethyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
2-ethoxyethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00098458-01 [DBID]
ZINC01745311 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 578.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.6±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 112.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 327.38
    ACD/KOC (pH 5.5): 2197.26
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 327.38
    ACD/KOC (pH 7.4): 2197.24
    Polar Surface Area: 83 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 333.2±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  548.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.41E-012  (Modified Grain method)
        Subcooled liquid VP: 1.56E-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):  5.989
           log Kow used: 3.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.9281 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.78E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.381E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.18  (KowWin est)
      Log Kaw used:  -14.557  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.737
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8582
       Biowin2 (Non-Linear Model)     :   0.9944
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2775  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8503  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6055
       Biowin6 (MITI Non-Linear Model):   0.2909
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4370
     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):  2.08E-007 Pa (1.56E-009 mm Hg)
      Log Koa (Koawin est  ): 17.737
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  14.4 
           Octanol/air (Koa) model:  1.34E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  67.6964 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  70.3564 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.824 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): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  452
          Log Koc:  2.655 
    
     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 = 1.745 (BCF = 55.64)
           log Kow used: 3.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.726E+013  hours   (7.191E+011 days)
        Half-Life from Model Lake : 1.883E+014  hours   (7.845E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.55  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.41  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       4.55e-007       3.31         1000       
       Water     12.3            900          1000       
       Soil      87.3            1.8e+003     1000       
       Sediment  0.42            8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

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