ChemSpider 2D Image | 4-Methyl-1H-imidazolediium | C4H8N2

4-Methyl-1H-imidazolediium

  • Molecular FormulaC4H8N2
  • Average mass84.119 Da
  • Monoisotopic mass84.067650 Da
  • ChemSpider ID3537288

  • Charge - Charge

More details:

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

1H-Imidazolium, 4-methyl- [ACD/Index Name]
4-Methyl-1H-imidazoldiium [German] [ACD/IUPAC Name]
4-Methyl-1H-imidazolediium [ACD/IUPAC Name]
4-Méthyl-1H-imidazolediium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 263.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 141.6±5.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.79
Polar Surface Area: 14 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.436  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.826E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.37  (KowWin est)
  Log Kaw used:  -9.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.9162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9384  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5198
   Biowin6 (MITI Non-Linear Model):   0.6558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  53.1 Pa (0.398 mm Hg)
  Log Koa (Koawin est  ): 6.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-008 
       Octanol/air (Koa) model:  6.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-006 
       Mackay model           :  4.52E-006 
       Octanol/air (Koa) model:  4.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1175 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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: -3.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+008  hours   (5.404E+006 days)
    Half-Life from Model Lake : 1.415E+009  hours   (5.896E+007 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       9.75e-005       2.46         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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