ChemSpider 2D Image | 5-Nitrobenzimidazole | C7H5N3O2

5-Nitrobenzimidazole

  • Molecular FormulaC7H5N3O2
  • Average mass163.133 Da
  • Monoisotopic mass163.038177 Da
  • ChemSpider ID6927

More details:






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

1H-Benzimidazole, 6-nitro- [ACD/Index Name]
202-341-2 [EINECS]
5-Nitro-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Nitro-1H-benzimidazole [ACD/IUPAC Name]
5-Nitro-1H-benzimidazole [French] [ACD/IUPAC Name]
5-nitro-1H-benzimidazole|6-NITROBENZIMIDAZOLE
5-Nitrobenzimidazole
6-Nitrobenzimidazole
94-52-0 [RN]
MFCD00005604 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A7V95AYT2T [DBID]
AE-641/30196001 [DBID]
AI3-52609 [DBID]
CCRIS 442 [DBID]
CCRIS 4693 [DBID]
EU-0067493 [DBID]
HSDB 2864 [DBID]
NCGC00091868-01 [DBID]
NCI-C01912 [DBID]
NSC 3068 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 475.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 241.5±21.2 °C
Index of Refraction: 1.741
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.22
ACD/KOC (pH 5.5): 156.50
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.20
ACD/KOC (pH 7.4): 156.19
Polar Surface Area: 75 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 80.5±3.0 dyne/cm
Molar Volume: 106.9±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-014  (Modified Grain method)
    Subcooled liquid VP: 5.98E-012 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):  6.262e+005
       log Kow used: -1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7930.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -16.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2474
   Biowin6 (MITI Non-Linear Model):   0.1858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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-010 Pa (5.98E-012 mm Hg)
  Log Koa (Koawin est  ): 15.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+003 
       Octanol/air (Koa) model:  1.06E+003 
   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 =   7.6967 E-12 cm3/molecule-sec
      Half-Life =     1.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  533.3
      Log Koc:  2.727 

 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: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.875E+015  hours   (7.814E+013 days)
    Half-Life from Model Lake : 2.046E+016  hours   (8.524E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.19e-006       33.4         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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