ChemSpider 2D Image | 5-[(2-Aminoethyl)amino]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one | C11H15N5O3

5-[(2-Aminoethyl)amino]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC11H15N5O3
  • Average mass265.268 Da
  • Monoisotopic mass265.117493 Da
  • ChemSpider ID5669745

More details:






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

2H-Benzimidazol-2-one, 5-[(2-aminoethyl)amino]-1,3-dihydro-1,3-dimethyl-6-nitro- [ACD/Index Name]
5-[(2-Aminoethyl)amino]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-[(2-Aminoethyl)amino]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-[(2-Aminoéthyl)amino]-1,3-diméthyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
5-((2-aminoethyl)amino)-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one
5-(2-aminoethylamino)-1,3-dimethyl-6-nitrobenzimidazol-2-one
847469-79-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 482.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.5±28.7 °C
    Index of Refraction: 1.667
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): -2.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.25
    Polar Surface Area: 107 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 188.6±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) =  0.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  427.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.49E-008  (Modified Grain method)
        Subcooled liquid VP: 1.78E-006 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):  7211
           log Kow used: 0.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  443.61 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.94E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.173E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.50  (KowWin est)
      Log Kaw used:  -13.101  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.601
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2363
       Biowin2 (Non-Linear Model)     :   0.0169
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3329  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2915  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2730
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2235
     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):  0.000237 Pa (1.78E-006 mm Hg)
      Log Koa (Koawin est  ): 13.601
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0126 
           Octanol/air (Koa) model:  9.79 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.313 
           Mackay model           :  0.503 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  61.2431 E-12 cm3/molecule-sec
          Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.096 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  366.8
          Log Koc:  2.564 
    
     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: 0.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.915E+011  hours   (2.048E+010 days)
        Half-Life from Model Lake : 5.362E+012  hours   (2.234E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       4.25e-008       4.19         1000       
       Water     44.4            900          1000       
       Soil      55.5            1.8e+003     1000       
       Sediment  0.0879          8.1e+003     0          
         Persistence Time: 1e+003 hr
    
    
    
    
                        

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