ChemSpider 2D Image | 1-Butyl-2-methyl-4-nitro-1H-imidazole | C8H13N3O2

1-Butyl-2-methyl-4-nitro-1H-imidazole

  • Molecular FormulaC8H13N3O2
  • Average mass183.208 Da
  • Monoisotopic mass183.100784 Da
  • ChemSpider ID2080176

More details:

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

135009-57-3 [RN]
1-Butyl-2-methyl-4-nitro-1H-imidazol [German] [ACD/IUPAC Name]
1-Butyl-2-methyl-4-nitro-1H-imidazole [ACD/IUPAC Name]
1-Butyl-2-méthyl-4-nitro-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-butyl-2-methyl-4-nitro- [ACD/Index Name]
1-butyl-2-methyl-4-nitroimidazole
1H-Imidazole,1-butyl-2-methyl-4-nitro-
1-N-BUTYL-2-METHYL-4-NITROIMIDAZOLE
MFCD00173738 [MDL number]

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

ZINC02555761 [DBID]
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24896

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

Density: 1.2±0.1 g/cm3
Boiling Point: 336.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 157.5±20.4 °C
Index of Refraction: 1.560
Molar Refractivity: 49.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.61
ACD/KOC (pH 5.5): 134.54
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.61
ACD/KOC (pH 7.4): 134.55
Polar Surface Area: 64 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 151.9±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-012  (Modified Grain method)
    Subcooled liquid VP: 2.43E-010 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):  3.251e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1751.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8229
   Biowin2 (Non-Linear Model)     :   0.9434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0156  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3532
   Biowin6 (MITI Non-Linear Model):   0.3095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3882
 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):  3.24E-008 Pa (2.43E-010 mm Hg)
  Log Koa (Koawin est  ): 14.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.6 
       Octanol/air (Koa) model:  46.1 
   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 =  13.4490 E-12 cm3/molecule-sec
      Half-Life =     0.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.544 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    :  141.3
      Log Koc:  2.150 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.516E+012  hours   (1.465E+011 days)
    Half-Life from Model Lake : 3.836E+013  hours   (1.598E+012 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       2.67e-005       19.1         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

Click to predict properties on the Chemicalize site


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