ChemSpider 2D Image | 2-{(4E)-4-[(1-Benzyl-1H-indol-3-yl)methylene]-2,5-dioxo-1-imidazolidinyl}-N-(4-methylphenyl)acetamide | C28H24N4O3

2-{(4E)-4-[(1-Benzyl-1H-indol-3-yl)methylene]-2,5-dioxo-1-imidazolidinyl}-N-(4-methylphenyl)acetamide

  • Molecular FormulaC28H24N4O3
  • Average mass464.515 Da
  • Monoisotopic mass464.184845 Da
  • ChemSpider ID5008924

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Imidazolidineacetamide, N-(4-methylphenyl)-2,5-dioxo-4-[[1-(phenylmethyl)-1H-indol-3-yl]methylene]-, (4E)- [ACD/Index Name]
2-{(4E)-4-[(1-Benzyl-1H-indol-3-yl)methylen]-2,5-dioxo-1-imidazolidinyl}-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{(4E)-4-[(1-Benzyl-1H-indol-3-yl)methylene]-2,5-dioxo-1-imidazolidinyl}-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-{(4E)-4-[(1-Benzyl-1H-indol-3-yl)méthylène]-2,5-dioxo-1-imidazolidinyl}-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{(4E)-4-[(1-Benzyl-1H-indol-3-yl)methylene]-2,5-dioxoimidazolidin-1-yl}-N-(4-methylphenyl)acetamide
2-(2,5-dioxo-4-{[1-benzylindol-3-yl]methylene}(1,3-diazolidinyl))-N-(4-methylphenyl)acetamide
2-[(4E)-4-[(1-benzylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
2-[4-(1-Benzyl-1H-indol-3-ylmethylene)-2,5-dioxo-imidazolidin-1-yl]-N-p-tolyl-acetamide
2-{(4E)-4-[(1-benzyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl}-N-(4-methylphenyl)acetamide
758700-24-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.670
    Molar Refractivity: 135.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1165.44
    ACD/KOC (pH 5.5): 5449.28
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1005.49
    ACD/KOC (pH 7.4): 4701.37
    Polar Surface Area: 83 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 362.2±7.0 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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  790.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-019  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  0.0661
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0008629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -17.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9193
   Biowin2 (Non-Linear Model)     :   0.8146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0656  (months      )
   Biowin4 (Primary Survey Model) :   3.3193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3868
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2763
 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):  8.07E-014 Pa (6.05E-016 mm Hg)
  Log Koa (Koawin est  ): 22.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E+007 
       Octanol/air (Koa) model:  6.61E+009 
   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 = 189.0411 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 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    :  1.199E+006
      Log Koc:  6.079 

 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 = 3.142 (BCF = 1386)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+016  hours   (5.914E+014 days)
    Half-Life from Model Lake : 1.548E+017  hours   (6.452E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00151         1.23         1000       
   Water     6.35            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  19              1.3e+004     0          
     Persistence Time: 3.37e+003 hr

    Click to predict properties on the Chemicalize site


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