ChemSpider 2D Image | 2-{(4Z)-4-[4-(2-Amino-2-oxoethoxy)-3-methoxybenzylidene]-2,5-dioxo-1-imidazolidinyl}-N-(3-methylphenyl)acetamide | C22H22N4O6

2-{(4Z)-4-[4-(2-Amino-2-oxoethoxy)-3-methoxybenzylidene]-2,5-dioxo-1-imidazolidinyl}-N-(3-methylphenyl)acetamide

  • Molecular FormulaC22H22N4O6
  • Average mass438.433 Da
  • Monoisotopic mass438.153931 Da
  • ChemSpider ID4763891
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Imidazolidineacetamide, 4-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylene]-N-(3-methylphenyl)-2,5-dioxo-, (4Z)- [ACD/Index Name]
2-{(4Z)-4-[4-(2-Amino-2-oxoethoxy)-3-methoxybenzyliden]-2,5-dioxo-1-imidazolidinyl}-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{(4Z)-4-[4-(2-Amino-2-oxoethoxy)-3-methoxybenzylidene]-2,5-dioxo-1-imidazolidinyl}-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-{(4Z)-4-[4-(2-Amino-2-oxoéthoxy)-3-méthoxybenzylidène]-2,5-dioxo-1-imidazolidinyl}-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4Z)-4-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
2-{(4Z)-4-[4-(2-amino-2-oxoethoxy)-3-methoxybenzylidene]-2,5-dioxoimidazolidin-1-yl}-N-(3-methylphenyl)acetamide
2-{4-[2,5-Dioxo-1-(m-tolylcarbamoyl-methyl)-imidazolidin-4-ylidenemethyl]-2-methoxy-phenoxy}-acetamide
666211-16-1 [RN]
YKYNTEVLWUBRTH-CXUHLZMHSA-N

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.657
    Molar Refractivity: 116.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.56
    ACD/KOC (pH 5.5): 47.91
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.31
    ACD/KOC (pH 7.4): 40.19
    Polar Surface Area: 140 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 316.7±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) =  0.81
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  791.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  348.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.11E-019  (Modified Grain method)
        Subcooled liquid VP: 5.54E-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):  358.1
           log Kow used: 0.81 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.831 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.18E-024  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.788E-022 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.81  (KowWin est)
      Log Kaw used:  -22.317  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.127
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2776
       Biowin2 (Non-Linear Model)     :   0.9993
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9308  (months      )
       Biowin4 (Primary Survey Model) :   3.7117  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2559
       Biowin6 (MITI Non-Linear Model):   0.0251
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0845
     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):  7.39E-014 Pa (5.54E-016 mm Hg)
      Log Koa (Koawin est  ): 23.127
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.06E+007 
           Octanol/air (Koa) model:  3.29E+010 
       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 =  80.2622 E-12 cm3/molecule-sec
          Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.599 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    :  7617
          Log Koc:  3.882 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.81 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.18E-024 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.039E+021  hours   (4.329E+019 days)
        Half-Life from Model Lake : 1.133E+022  hours   (4.722E+020 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       6.56e-008       2.57         1000       
       Water     45.2            1.44e+003    1000       
       Soil      54.7            2.88e+003    1000       
       Sediment  0.0936          1.3e+004     0          
         Persistence Time: 1.25e+003 hr
    
    
    
    
                        

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