ChemSpider 2D Image | 1-methyl-2-nitrosoimidazole | C4H5N3O

1-methyl-2-nitrosoimidazole

  • Molecular FormulaC4H5N3O
  • Average mass111.102 Da
  • Monoisotopic mass111.043259 Da
  • ChemSpider ID129288

More details:

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

116169-87-0 [RN]
1H-Imidazole, 1-methyl-2-nitroso- [ACD/Index Name]
1-Methyl-2-nitroso-1H-imidazol [German] [ACD/IUPAC Name]
1-Methyl-2-nitroso-1H-imidazole [ACD/IUPAC Name]
1-Méthyl-2-nitroso-1H-imidazole [French] [ACD/IUPAC Name]
1-methyl-2-nitrosoimidazole
1-Mni
MFCD01721400

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

FN48115PKU [DBID]
CCRIS 1310 [DBID]
UNII:FN48115PKU [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 226.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 90.9±22.6 °C
Index of Refraction: 1.605
Molar Refractivity: 29.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 39.54
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.55
Polar Surface Area: 47 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 84.7±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0778  (Modified Grain method)
    Subcooled liquid VP: 0.116 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):  4.23e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22650 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -4.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6947
   Biowin2 (Non-Linear Model)     :   0.8071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.3960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5657
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 4.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  2.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.408
      Log Koc:  0.925 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      737.5  hours   (30.73 days)
    Half-Life from Model Lake :       8134  hours   (338.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.192           1.28         1000       
   Water     47.1            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 340 hr

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