ChemSpider 2D Image | 2-[(4E)-4-(1,3-Benzodioxol-5-ylmethylene)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide | C20H17N3O5

2-[(4E)-4-(1,3-Benzodioxol-5-ylmethylene)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide

  • Molecular FormulaC20H17N3O5
  • Average mass379.366 Da
  • Monoisotopic mass379.116821 Da
  • ChemSpider ID5011964

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Imidazolidineacetamide, 4-(1,3-benzodioxol-5-ylmethylene)-N-(3-methylphenyl)-2,5-dioxo-, (4E)- [ACD/Index Name]
2-[(4E)-4-(1,3-Benzodioxol-5-ylmethylen)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4E)-4-(1,3-Benzodioxol-5-ylmethylene)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(4E)-4-(1,3-Benzodioxol-5-ylméthylène)-2,5-dioxo-1-imidazolidinyl]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4E)-4-(1,3-Benzodioxol-5-ylmethylene)-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
2-(4-Benzo[1,3]dioxol-5-ylmethylene-2,5-dioxo-imidazolidin-1-yl)-N-m-tolyl-acetamide
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
591209-94-8 [RN]
IJAVIVOYLXVADT-OVCLIPMQSA-N

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

AN-648/41667408 [DBID]
ZINC04466204 [DBID]

    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: 1.697
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.81
    ACD/KOC (pH 5.5): 468.34
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 32.26
    ACD/KOC (pH 7.4): 399.69
    Polar Surface Area: 97 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 68.9±3.0 dyne/cm
    Molar Volume: 262.6±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-016  (Modified Grain method)
    Subcooled liquid VP: 5.98E-013 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):  18.97
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -16.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0956
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1155  (months      )
   Biowin4 (Primary Survey Model) :   3.5915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2749
   Biowin6 (MITI Non-Linear Model):   0.0451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5831
 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):  7.97E-011 Pa (5.98E-013 mm Hg)
  Log Koa (Koawin est  ): 19.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+004 
       Octanol/air (Koa) model:  8.83E+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 =  75.3474 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.703 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    :  872.3
      Log Koc:  2.941 

 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 = 1.406 (BCF = 25.44)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.124E+015  hours   (1.302E+014 days)
    Half-Life from Model Lake : 3.408E+016  hours   (1.42E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       6.46e-006       2.7          1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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