ChemSpider 2D Image | N-[2-(1-Methyl-5-nitro-1H-benzimidazol-2-yl)ethyl]butanamide | C14H18N4O3

N-[2-(1-Methyl-5-nitro-1H-benzimidazol-2-yl)ethyl]butanamide

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID4072543

More details:

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

Butanamide, N-[2-(1-methyl-5-nitro-1H-benzimidazol-2-yl)ethyl]- [ACD/Index Name]
N-[2-(1-Methyl-5-nitro-1H-benzimidazol-2-yl)ethyl]butanamid [German] [ACD/IUPAC Name]
N-[2-(1-Methyl-5-nitro-1H-benzimidazol-2-yl)ethyl]butanamide [ACD/IUPAC Name]
N-[2-(1-Méthyl-5-nitro-1H-benzimidazol-2-yl)éthyl]butanamide [French] [ACD/IUPAC Name]
895824-15-4 [RN]
N-[2-(1-Methyl-5-nitro-1H-benzoimidazol-2-yl)-ethyl]-butyramide
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]butanamide

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

MLS000332458 [DBID]
SMR000221683 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 570.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.9±24.6 °C
    Index of Refraction: 1.622
    Molar Refractivity: 78.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.79
    ACD/KOC (pH 5.5): 215.11
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.93
    ACD/KOC (pH 7.4): 217.39
    Polar Surface Area: 93 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 222.1±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-011  (Modified Grain method)
    Subcooled liquid VP: 5.53E-009 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):  93.15
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  322.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5691
   Biowin2 (Non-Linear Model)     :   0.4124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0945
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4351
 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):  7.37E-007 Pa (5.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07 
       Octanol/air (Koa) model:  27.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7121 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2638
      Log Koc:  3.421 

 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 = 0.910 (BCF = 8.137)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+010  hours   (1.563E+009 days)
    Half-Life from Model Lake : 4.091E+011  hours   (1.705E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       5.93e-005       11.3         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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