ChemSpider 2D Image | (2E,2'E)-N,N'-1,3-Phenylenebis[3-(3,4-dimethoxyphenyl)acrylamide] | C28H28N2O6

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

  • Molecular FormulaC28H28N2O6
  • Average mass488.532 Da
  • Monoisotopic mass488.194733 Da
  • ChemSpider ID864975

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-N,N'-1,3-Phenylenbis[3-(3,4-dimethoxyphenyl)acrylamid] [German] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,3-Phenylenebis[3-(3,4-dimethoxyphenyl)acrylamide] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,3-Phénylènebis[3-(3,4-diméthoxyphényl)acrylamide] [French] [ACD/IUPAC Name]
2-Propenamide, N,N'-1,3-phenylenebis[3-(3,4-dimethoxyphenyl)-, (2E,2'E)- [ACD/Index Name]
(2E)-N-{3-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]phenyl}-3-(3,4-dimethoxyphenyl)prop-2-enamide
(2E,2'E)-N,N'-benzene-1,3-diylbis[3-(3,4-dimethoxyphenyl)prop-2-enamide]
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
3-(3,4-dimethoxyphenyl)-N-(3-{[3-(3,4-dimethoxyphenyl)acryloyl]amino}phenyl)acrylamide
3-(3,4-Dimethoxy-phenyl)-N-{3-[3-(3,4-dimethoxy-phenyl)-acryloylamino]-phenyl}-acrylamide
548453-67-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925104 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 756.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.2±3.0 kJ/mol
    Flash Point: 411.3±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 143.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.82
    ACD/KOC (pH 5.5): 3088.64
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.82
    ACD/KOC (pH 7.4): 3088.65
    Polar Surface Area: 95 Å2
    Polarizability: 56.8±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 389.3±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-017  (Modified Grain method)
    Subcooled liquid VP: 5.27E-014 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):  0.933
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -17.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4629
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7787  (months      )
   Biowin4 (Primary Survey Model) :   3.8622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4015
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1543
 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):  7.03E-012 Pa (5.27E-014 mm Hg)
  Log Koa (Koawin est  ): 20.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E+005 
       Octanol/air (Koa) model:  2.26E+008 
   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 = 242.7984 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 248.1184 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.529 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.517 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    :  1.64E+006
      Log Koc:  6.215 

 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 = 1.967 (BCF = 92.78)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+016  hours   (7.048E+014 days)
    Half-Life from Model Lake : 1.845E+017  hours   (7.689E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       1.55e-005       0.978        1000       
   Water     9.28            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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