ChemSpider 2D Image | 5-Methyl-2-(nitroimino)-2H-imidazol-4-amine | C4H5N5O2

5-Methyl-2-(nitroimino)-2H-imidazol-4-amine

  • Molecular FormulaC4H5N5O2
  • Average mass155.115 Da
  • Monoisotopic mass155.044327 Da
  • ChemSpider ID3807861

More details:

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

2H-Imidazol-4-amine, 5-methyl-2-(nitroimino)- [ACD/Index Name]
5-Methyl-2-(nitroimino)-2H-imidazol-4-amin [German] [ACD/IUPAC Name]
5-Methyl-2-(nitroimino)-2H-imidazol-4-amine [ACD/IUPAC Name]
5-Méthyl-2-(nitroimino)-2H-imidazol-4-amine [French] [ACD/IUPAC Name]
201160-70-5 [RN]
MFCD02685037

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

Density: 1.9±0.1 g/cm3
Boiling Point: 316.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.5±23.2 °C
Index of Refraction: 1.775
Molar Refractivity: 35.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.99
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.99
Polar Surface Area: 109 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 90.6±7.0 dyne/cm
Molar Volume: 83.7±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-011  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  8.801e+004
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -18.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2388
   Biowin6 (MITI Non-Linear Model):   0.1536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3188
 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):  5.45E-007 Pa (4.09E-009 mm Hg)
  Log Koa (Koawin est  ): 18.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5 
       Octanol/air (Koa) model:  6.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1673 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.819E+016  hours   (4.091E+015 days)
    Half-Life from Model Lake : 1.071E+018  hours   (4.463E+016 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       4.87e-011       12.1         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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