ChemSpider 2D Image | 2-methyl-5-nitrobenzimidazole | C8H7N3O2

2-methyl-5-nitrobenzimidazole

  • Molecular FormulaC8H7N3O2
  • Average mass177.160 Da
  • Monoisotopic mass177.053833 Da
  • ChemSpider ID67105

More details:

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

1792-40-1 [RN]
1H-Benzimidazole, 2-methyl-5-nitro- [ACD/Index Name]
217-259-2 [EINECS]
2-Methyl-5-nitro-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Methyl-5-nitro-1H-benzimidazole [ACD/IUPAC Name]
2-Méthyl-5-nitro-1H-benzimidazole [French] [ACD/IUPAC Name]
2-methyl-5-nitrobenzimidazole
[1792-40-1] [RN]
1792-41-2 [RN]
1H-Benzimidazole, 2, 5-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VDP9EXS9EW [DBID]
CCRIS 4693 [DBID]
EU-0051637 [DBID]
NSC 38553 [DBID]
NSC 38853 [DBID]
NSC38553 [DBID]
NSC38853 [DBID]
UNII:VDP9EXS9EW [DBID]
UNII-VDP9EXS9EW [DBID]
ZERO/001080 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 446.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 223.5±21.2 °C
Index of Refraction: 1.707
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.02
ACD/KOC (pH 5.5): 198.49
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.72
ACD/KOC (pH 7.4): 226.46
Polar Surface Area: 75 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 123.2±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  1.832e+005
       log Kow used: -0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2567.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -16.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7174
   Biowin2 (Non-Linear Model)     :   0.7419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2389
   Biowin6 (MITI Non-Linear Model):   0.1551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2597
 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):  3.48E-010 Pa (2.61E-012 mm Hg)
  Log Koa (Koawin est  ): 16.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E+003 
       Octanol/air (Koa) model:  3.41E+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 =  13.9047 E-12 cm3/molecule-sec
      Half-Life =     0.769 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.231 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    :  863.7
      Log Koc:  2.936 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+015  hours   (7.367E+013 days)
    Half-Life from Model Lake : 1.929E+016  hours   (8.037E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.39e-006       18.5         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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