ChemSpider 2D Image | 1-methyl-2-nitroimidazole | C4H5N3O2

1-methyl-2-nitroimidazole

  • Molecular FormulaC4H5N3O2
  • Average mass127.101 Da
  • Monoisotopic mass127.038177 Da
  • ChemSpider ID14727

More details:

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

1671-82-5 [RN]
1H-Imidazole, 1-methyl-2-nitro- [ACD/Index Name]
1-Methyl-2-nitro-1H-imidazol [German] [ACD/IUPAC Name]
1-Methyl-2-nitro-1H-imidazole [ACD/IUPAC Name]
1-Méthyl-2-nitro-1H-imidazole [French] [ACD/IUPAC Name]
1-methyl-2-nitroimidazole
[1671-82-5] [RN]
1H-Imidazole, 1-methyl-2-nitro- (9CI)
1H-Imidazole,1-methyl-2-nitro-
1-METHYL-2-NITRO-1H-IMIDAZOLE|1-METHYL-2-NITRO-1H-IMIDAZOLE
More...

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

BRN 0607942 [DBID]
CCRIS 1311 [DBID]
CCRIS 4693 [DBID]
NSC 307223 [DBID]
NSC307223 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 308.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.6±23.2 °C
Index of Refraction: 1.619
Molar Refractivity: 30.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.15
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.15
Polar Surface Area: 64 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 88.2±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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 6.15E-009 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):  1e+006
       log Kow used: -1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6674e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -14.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6866
   Biowin2 (Non-Linear Model)     :   0.7667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3386
   Biowin6 (MITI Non-Linear Model):   0.3412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1279
 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):  8.2E-007 Pa (6.15E-009 mm Hg)
  Log Koa (Koawin est  ): 12.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  1.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8327 E-12 cm3/molecule-sec
      Half-Life =     1.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.27
      Log Koc:  1.123 

 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: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.582E+012  hours   (3.159E+011 days)
    Half-Life from Model Lake : 8.271E+013  hours   (3.446E+012 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       3.79e-007       32.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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