ChemSpider 2D Image | (2E,2'E)-N,N'-[1,4-Phenylenebis(methylene)]bis[3-(1,3-benzodioxol-5-yl)acrylamide] | C28H24N2O6

(2E,2'E)-N,N'-[1,4-Phenylenebis(methylene)]bis[3-(1,3-benzodioxol-5-yl)acrylamide]

  • Molecular FormulaC28H24N2O6
  • Average mass484.500 Da
  • Monoisotopic mass484.163422 Da
  • ChemSpider ID873458

  • Double-bond stereo - Double-bond stereo

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

(2E,2'E)-N,N'-(1,4-Phenylendimethylen)bis[3-(1,3-benzodioxol-5-yl)acrylamid] [German] [ACD/IUPAC Name]
(2E,2'E)-N,N'-(1,4-Phénylènediméthylène)bis[3-(1,3-benzodioxol-5-yl)acrylamide] [French] [ACD/IUPAC Name]
(2E,2'E)-N,N'-[1,4-Phenylenebis(methylene)]bis[3-(1,3-benzodioxol-5-yl)acrylamide] [ACD/IUPAC Name]
2-Propenamide, N,N'-[1,4-phenylenebis(methylene)]bis[3-(1,3-benzodioxol-5-yl)-, (2E,2'E)- [ACD/Index Name]
(2E)-N-({4-[((2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)prop-2-enoylamino)methyl]phenyl}methyl)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)prop-2-enamide
(2E,2'E)-N,N'-(benzene-1,4-diyldimethanediyl)bis[3-(1,3-benzodioxol-5-yl)prop-2-enamide]
(E)-3-(1,3-benzodioxol-5-yl)-N-[[4-[[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]methyl]phenyl]methyl]prop-2-enamide
3-(1,3-benzodioxol-5-yl)-N-[4-({[3-(1,3-benzodioxol-5-yl)acryloyl]amino}methyl)benzyl]acrylamide
3-Benzo[1,3]dioxol-5-yl-N-{4-[(3-benzo[1,3]dioxol-5-yl-acryloylamino)-methyl]-benzyl}-acrylamide
547762-64-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13029240 [DBID]
ZINC00671474 [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: 815.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 118.5±3.0 kJ/mol
    Flash Point: 446.9±34.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 135.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.80
    ACD/KOC (pH 5.5): 1447.89
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.80
    ACD/KOC (pH 7.4): 1447.89
    Polar Surface Area: 95 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 360.0±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-018  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  4.138
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5224 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -17.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5063
   Biowin2 (Non-Linear Model)     :   0.2992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8865  (months      )
   Biowin4 (Primary Survey Model) :   3.6943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0537
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8955
 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):  2.45E-012 Pa (1.84E-014 mm Hg)
  Log Koa (Koawin est  ): 19.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+006 
       Octanol/air (Koa) model:  1.36E+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 = 282.0663 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.7263 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.302 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.047 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.410000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.460000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   257.447 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   221.212 Min (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    :  1.228E+004
      Log Koc:  4.089 

 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 = 1.407 (BCF = 25.55)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.325E+015  hours   (2.219E+014 days)
    Half-Life from Model Lake : 5.809E+016  hours   (2.421E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.000164        0.751        1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.172           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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