ChemSpider 2D Image | 1,3-Dimethyl-6-nitro-2-oxo-2,3-dihydro-1H-benzimidazole-5-carbaldehyde | C10H9N3O4

1,3-Dimethyl-6-nitro-2-oxo-2,3-dihydro-1H-benzimidazole-5-carbaldehyde

  • Molecular FormulaC10H9N3O4
  • Average mass235.196 Da
  • Monoisotopic mass235.059311 Da
  • ChemSpider ID3635307

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

1,3-dimethyl-6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbaldehyde
1,3-Dimethyl-6-nitro-2-oxo-2,3-dihydro-1H-benzimidazol-5-carbaldehyd [German] [ACD/IUPAC Name]
1,3-Dimethyl-6-nitro-2-oxo-2,3-dihydro-1H-benzimidazole-5-carbaldehyde [ACD/IUPAC Name]
1,3-Diméthyl-6-nitro-2-oxo-2,3-dihydro-1H-benzimidazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Benzimidazole-5-carboxaldehyde, 2,3-dihydro-1,3-dimethyl-6-nitro-2-oxo- [ACD/Index Name]
727366-73-6 [RN]
1,3-Dimethyl-6-nitro-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carbaldehyde
1,3-dimethyl-6-nitro-2-oxo-3-hydrobenzimidazole-5-carbaldehyde
1,3-dimethyl-6-nitro-2-oxobenzimidazole-5-carbaldehyde
AC1NB0E3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05267394 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 418.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 206.7±28.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.28
    ACD/KOC (pH 5.5): 98.48
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.28
    ACD/KOC (pH 7.4): 98.48
    Polar Surface Area: 86 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 160.6±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) =  0.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  392.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  162.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.88E-007  (Modified Grain method)
        Subcooled liquid VP: 1.25E-005 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):  1648
           log Kow used: 0.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  227.73 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.08E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.164E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.99  (KowWin est)
      Log Kaw used:  -10.070  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.060
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6152
       Biowin2 (Non-Linear Model)     :   0.9871
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5321  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5967  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2535
       Biowin6 (MITI Non-Linear Model):   0.0255
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3946
     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):  0.00167 Pa (1.25E-005 mm Hg)
      Log Koa (Koawin est  ): 11.060
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0018 
           Octanol/air (Koa) model:  0.0282 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.061 
           Mackay model           :  0.126 
           Octanol/air (Koa) model:  0.693 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.4050 E-12 cm3/molecule-sec
          Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.974 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  12.05
          Log Koc:  1.081 
    
     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: 0.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.317E+008  hours   (1.799E+007 days)
        Half-Life from Model Lake : 4.709E+009  hours   (1.962E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  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       2.91e-005       13.9         1000       
       Water     40.8            900          1000       
       Soil      59.2            1.8e+003     1000       
       Sediment  0.0858          8.1e+003     0          
         Persistence Time: 1.05e+003 hr
    
    
    
    
                        

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