ChemSpider 2D Image | N-(1,3-Diethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide | C17H20N6O4

N-(1,3-Diethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide

  • Molecular FormulaC17H20N6O4
  • Average mass372.379 Da
  • Monoisotopic mass372.154602 Da
  • ChemSpider ID11680514

More details:






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

1H-Imidazole-1-acetamide, N-(1,3-diethyl-2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-methyl-5-nitro- [ACD/Index Name]
N-(1,3-Diethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Diethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide [ACD/IUPAC Name]
N-(1,3-Diéthyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(2-méthyl-5-nitro-1H-imidazol-1-yl)acétamide [French] [ACD/IUPAC Name]
N-(1,3-Diethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-2-(2-methyl-5-nitro-imidazol-1-yl)-acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 649.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.5±28.7 °C
Index of Refraction: 1.679
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.77
ACD/KOC (pH 5.5): 121.98
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.77
ACD/KOC (pH 7.4): 122.04
Polar Surface Area: 116 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 259.8±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.89E-011 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):  295.2
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5285.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.390E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -17.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5300
   Biowin2 (Non-Linear Model)     :   0.1796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0776  (months      )
   Biowin4 (Primary Survey Model) :   3.3390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2394
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7148
 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):  2.52E-009 Pa (1.89E-011 mm Hg)
  Log Koa (Koawin est  ): 18.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+003 
       Octanol/air (Koa) model:  1.07E+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 = 131.1619 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  1980
      Log Koc:  3.297 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.359E+016  hours   (9.828E+014 days)
    Half-Life from Model Lake : 2.573E+017  hours   (1.072E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.55e-008       1.83         1000       
   Water     44              1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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