ChemSpider 2D Image | N-{(1E)-1-(3,4-Diethoxyphenyl)-3-[(2-hydroxyethyl)amino]-3-oxo-1-propen-2-yl}-4-methoxybenzamide | C23H28N2O6

N-{(1E)-1-(3,4-Diethoxyphenyl)-3-[(2-hydroxyethyl)amino]-3-oxo-1-propen-2-yl}-4-methoxybenzamide

  • Molecular FormulaC23H28N2O6
  • Average mass428.478 Da
  • Monoisotopic mass428.194733 Da
  • ChemSpider ID4743328

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(E)-2-(3,4-diethoxyphenyl)-1-[[(2-hydroxyethyl)amino]carbonyl]ethenyl]-4-methoxy- [ACD/Index Name]
N-{(1E)-1-(3,4-Diethoxyphenyl)-3-[(2-hydroxyethyl)amino]-3-oxo-1-propen-2-yl}-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-{(1E)-1-(3,4-Diethoxyphenyl)-3-[(2-hydroxyethyl)amino]-3-oxo-1-propen-2-yl}-4-methoxybenzamide [ACD/IUPAC Name]
N-{(1E)-1-(3,4-Diéthoxyphényl)-3-[(2-hydroxyéthyl)amino]-3-oxo-1-propén-2-yl}-4-méthoxybenzamide [French] [ACD/IUPAC Name]
797799-97-4 [RN]
N-[(E)-1-(3,4-diethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
N-{(1E)-1-(3,4-diethoxyphenyl)-3-[(2-hydroxyethyl)amino]-3-oxoprop-1-en-2-yl}-4-methoxybenzamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 735.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.6±3.0 kJ/mol
    Flash Point: 398.3±32.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 118.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.47
    ACD/KOC (pH 5.5): 223.88
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.46
    ACD/KOC (pH 7.4): 223.71
    Polar Surface Area: 106 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 356.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-019  (Modified Grain method)
    Subcooled liquid VP: 8.22E-016 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):  26.91
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  630.82 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -17.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5183
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1295  (months      )
   Biowin4 (Primary Survey Model) :   4.0012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7001
   Biowin6 (MITI Non-Linear Model):   0.3883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5091
 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):  1.1E-013 Pa (8.22E-016 mm Hg)
  Log Koa (Koawin est  ): 19.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+007 
       Octanol/air (Koa) model:  2.12E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3873 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.452 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3484
      Log Koc:  3.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.344 (BCF = 2.207)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.705E+016  hours   (1.127E+015 days)
    Half-Life from Model Lake : 2.951E+017  hours   (1.23E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000677        2.38         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.0992          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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