ChemSpider 2D Image | 2-[(4E)-4-{[2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene}-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamide | C26H26N4O3

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

  • Molecular FormulaC26H26N4O3
  • Average mass442.510 Da
  • Monoisotopic mass442.200500 Da
  • ChemSpider ID1420242

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Imidazolidineacetamide, 4-[[2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene]-N-(4-methylphenyl)-2,5-dioxo-, (4E)- [ACD/Index Name]
2-[(4E)-4-{[2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylen}-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4E)-4-{[2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene}-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(4E)-4-{[2,5-Diméthyl-1-(2-méthylphényl)-1H-pyrrol-3-yl]méthylène}-2,5-dioxo-1-imidazolidinyl]-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4E)-4-{[2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene}-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
2-(4-{[2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylene}-2,5-dioxo-1-imidazolidinyl)-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(4E)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
2-[(4E)-4-{[2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl]methylidene}-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
2-[4-(2,5-Dimethyl-1-o-tolyl-1H-pyrrol-3-ylmethylene)-2,5-dioxo-imidazolidin-1-yl]-N-p-tolyl-acetamide
444677-62-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-828/41099747 [DBID]
ZINC08399292 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.638
    Molar Refractivity: 128.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1657.01
    ACD/KOC (pH 5.5): 7010.93
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1460.57
    ACD/KOC (pH 7.4): 6179.76
    Polar Surface Area: 83 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 356.1±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-018  (Modified Grain method)
    Subcooled liquid VP: 7.73E-015 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):  0.09569
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -18.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9657
   Biowin2 (Non-Linear Model)     :   0.8487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8676  (months      )
   Biowin4 (Primary Survey Model) :   3.1406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1823
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1253
 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):  1.03E-012 Pa (7.73E-015 mm Hg)
  Log Koa (Koawin est  ): 23.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+006 
       Octanol/air (Koa) model:  2.12E+011 
   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 = 223.6651 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.646E+005
      Log Koc:  5.423 

 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 = 3.123 (BCF = 1326)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.774E+017  hours   (1.989E+016 days)
    Half-Life from Model Lake : 5.208E+018  hours   (2.17E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       3.22e-006       1.06         1000       
   Water     6.31            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.6            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

    Click to predict properties on the Chemicalize site


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