ChemSpider 2D Image | (2E,2'E)-N,N'-1,5-Naphthalenediylbis(3-phenylacrylamide) | C28H22N2O2

(2E,2'E)-N,N'-1,5-Naphthalenediylbis(3-phenylacrylamide)

  • Molecular FormulaC28H22N2O2
  • Average mass418.487 Da
  • Monoisotopic mass418.168121 Da
  • ChemSpider ID4720984

  • Double-bond stereo - Double-bond stereo

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

(2E)-3-PHENYL-N-{5-[(2E)-3-PHENYLPROP-2-ENAMIDO]NAPHTHALEN-1-YL}PROP-2-ENAMIDE
(2E,2'E)-N,N'-1,5-Naphtalènediylbis(3-phénylacrylamide) [French] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,5-Naphthalenediylbis(3-phenylacrylamide) [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,5-Naphthalindiylbis(3-phenylacrylamid) [German] [ACD/IUPAC Name]
(2E,2'E)-N,N'-Naphthalene-1,5-diylbis(3-phenylacrylamide)
2-Propenamide, N,N'-1,5-naphthalenediylbis[3-phenyl-, (2E,2'E)- [ACD/Index Name]
(2E)-N-[5-((2E)-3-phenylprop-2-enoylamino)naphthyl]-3-phenylprop-2-enamide
(2E,2'E)-N,N'-naphthalene-1,5-diylbis(3-phenylprop-2-enamide)
(E)-3-phenyl-N-(5-{[(E)-3-phenyl-2-propenoyl]amino}-1-naphthyl)-2-propenamide
(E)-3-phenyl-N-[5-[[(E)-3-phenylprop-2-enoyl]amino]naphthalen-1-yl]prop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04178189 [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: 740.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.0±3.0 kJ/mol
    Flash Point: 240.3±33.0 °C
    Index of Refraction: 1.757
    Molar Refractivity: 134.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.48
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4028.76
    ACD/KOC (pH 5.5): 13248.72
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4028.79
    ACD/KOC (pH 7.4): 13248.83
    Polar Surface Area: 58 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 327.4±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-016  (Modified Grain method)
    Subcooled liquid VP: 2.28E-013 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):  0.06338
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -13.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2248
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.6646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1234
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6843
 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):  3.04E-011 Pa (2.28E-013 mm Hg)
  Log Koa (Koawin est  ): 18.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+004 
       Octanol/air (Koa) model:  2.2E+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 = 243.1463 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 248.4663 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.528 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    :  2.197E+007
      Log Koc:  7.342 

 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 = 3.420 (BCF = 2628)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+012  hours   (8.181E+010 days)
    Half-Life from Model Lake : 2.142E+013  hours   (8.925E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00875         0.977        1000       
   Water     5.57            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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