ChemSpider 2D Image | (2E,2'E)-N,N'-1,2-Ethanediylbis[3-(3,4-dimethoxyphenyl)acrylamide] | C24H28N2O6

(2E,2'E)-N,N'-1,2-Ethanediylbis[3-(3,4-dimethoxyphenyl)acrylamide]

  • Molecular FormulaC24H28N2O6
  • Average mass440.489 Da
  • Monoisotopic mass440.194733 Da
  • ChemSpider ID4669733

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-N,N'-1,2-Ethandiylbis[3-(3,4-dimethoxyphenyl)acrylamid] [German] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,2-Ethanediylbis[3-(3,4-dimethoxyphenyl)acrylamide] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,2-Éthanediylbis[3-(3,4-diméthoxyphényl)acrylamide] [French] [ACD/IUPAC Name]
(2E,2'E)-N,N'-Ethane-1,2-diylbis[3-(3,4-dimethoxyphenyl)acrylamide]
2-Propenamide, N,N'-1,2-ethanediylbis[3-(3,4-dimethoxyphenyl)-, (2E,2'E)- [ACD/Index Name]
(2E)-N-{2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]ethyl}-3-(3,4-dimethoxyphenyl)prop-2-enamide
(2E,2'E)-N,N'-ethane-1,2-diylbis[3-(3,4-dimethoxyphenyl)prop-2-enamide]
(E)-3-(3,4-dimethoxyphenyl)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
3-(3,4-Dimethoxy-phenyl)-N-{2-[3-(3,4-dimethoxy-phenyl)-acryloylamino]-ethyl}-acrylamide
MFCD03401183

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 737.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.5±3.0 kJ/mol
    Flash Point: 399.6±32.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 125.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.03
    ACD/KOC (pH 5.5): 286.76
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.03
    ACD/KOC (pH 7.4): 286.76
    Polar Surface Area: 95 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 373.2±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-015  (Modified Grain method)
    Subcooled liquid VP: 2.24E-012 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):  85.43
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.927E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -17.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4858
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8848  (months      )
   Biowin4 (Primary Survey Model) :   3.9315  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6104
   Biowin6 (MITI Non-Linear Model):   0.2047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7206
 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):  2.99E-010 Pa (2.24E-012 mm Hg)
  Log Koa (Koawin est  ): 18.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  1.69E+006 
   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 =  98.1947 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.5147 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.307 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.240 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.094E+005
      Log Koc:  5.707 

 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 = 0.473 (BCF = 2.975)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+016  hours   (4.339E+014 days)
    Half-Life from Model Lake : 1.136E+017  hours   (4.733E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       8.84e-007       2.18         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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