ChemSpider 2D Image | 2-[(4E)-4-(2-Methylbenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamide | C20H19N3O3

2-[(4E)-4-(2-Methylbenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamide

  • Molecular FormulaC20H19N3O3
  • Average mass349.383 Da
  • Monoisotopic mass349.142639 Da
  • ChemSpider ID5654885

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Imidazolidineacetamide, N-(4-methylphenyl)-4-[(2-methylphenyl)methylene]-2,5-dioxo-, (4E)- [ACD/Index Name]
2-[(4E)-4-(2-Methylbenzyliden)-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4E)-4-(2-Methylbenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(4E)-4-(2-Méthylbenzylidène)-2,5-dioxo-1-imidazolidinyl]-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4E)-4-(2-methylbenzylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
2-[4-(2-methylbenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[4-(2-Methyl-benzylidene)-2,5-dioxo-imidazolidin-1-yl]-N-p-tolyl-acetamide
444784-32-1 [RN]
N-(4-methylphenyl)-2-[(4E)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

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

ZINC04704788 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 98.33
    ACD/KOC (pH 5.5): 928.48
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 86.58
    ACD/KOC (pH 7.4): 817.54
    Polar Surface Area: 79 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 267.7±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-015  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  11.12
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.146E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -13.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9007
   Biowin2 (Non-Linear Model)     :   0.8691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2231  (months      )
   Biowin4 (Primary Survey Model) :   3.4120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0036
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2863
 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):  6.69E-010 Pa (5.02E-012 mm Hg)
  Log Koa (Koawin est  ): 17.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E+003 
       Octanol/air (Koa) model:  2.88E+004 
   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 =  43.3996 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.957 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    :  4630
      Log Koc:  3.666 

 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 = 1.779 (BCF = 60.16)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.163E+012  hours   (1.318E+011 days)
    Half-Life from Model Lake :  3.45E+013  hours   (1.438E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000603        4.08         1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.422           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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