ChemSpider 2D Image | 1-imidazolidineacetamide, N-(2-ethylphenyl)-2,5-dioxo-4-[(2,3,4-trimethoxyphenyl)methylene]-, (4E)- | C23H25N3O6

1-imidazolidineacetamide, N-(2-ethylphenyl)-2,5-dioxo-4-[(2,3,4-trimethoxyphenyl)methylene]-, (4E)-

  • Molecular FormulaC23H25N3O6
  • Average mass439.461 Da
  • Monoisotopic mass439.174347 Da
  • ChemSpider ID5009465

  • Double-bond stereo - Double-bond stereo

More details:

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

1-imidazolidineacetamide, N-(2-ethylphenyl)-2,5-dioxo-4-[(2,3,4-trimethoxyphenyl)methylene]-, (4E)-
2-[(4E)-2,5-Dioxo-4-(2,3,4-trimethoxybenzyliden)-1-imidazolidinyl]-N-(2-ethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4E)-2,5-Dioxo-4-(2,3,4-triméthoxybenzylidène)-1-imidazolidinyl]-N-(2-éthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4E)-2,5-dioxo-4-(2,3,4-trimethoxybenzylidene)imidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
2-[(4E)-2,5-dioxo-4-[(2,3,4-trimethoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
2-[2,5-Dioxo-4-(2,3,4-trimethoxybenzylidene)-1-imidazolidinyl]-N-(2-ethylphenyl)acetamide [ACD/IUPAC Name]
2-[2,5-Dioxo-4-(2,3,4-trimethoxy-benzylidene)-imidazolidin-1-yl]-N-(2-ethyl-phenyl)-acetamide
675859-53-7 [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: 1.622
    Molar Refractivity: 119.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.25
    ACD/KOC (pH 5.5): 480.95
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 31.07
    ACD/KOC (pH 7.4): 380.72
    Polar Surface Area: 106 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 340.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-017  (Modified Grain method)
    Subcooled liquid VP: 6.44E-014 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):  27.32
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.895E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -17.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1989
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9246  (months      )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1679
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2579
 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):  8.59E-012 Pa (6.44E-014 mm Hg)
  Log Koa (Koawin est  ): 19.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+005 
       Octanol/air (Koa) model:  8.97E+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 = 226.7111 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 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    :  9317
      Log Koc:  3.969 

 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 = 0.926 (BCF = 8.428)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+016  hours   (5.933E+014 days)
    Half-Life from Model Lake : 1.553E+017  hours   (6.472E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       2e-005          1.04         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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