ChemSpider 2D Image | 2-Methylene-2H-imidazole | C4H4N2

2-Methylene-2H-imidazole

  • Molecular FormulaC4H4N2
  • Average mass80.088 Da
  • Monoisotopic mass80.037445 Da
  • ChemSpider ID10707248

More details:

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

2H-Imidazole, 2-methylene- [ACD/Index Name]
2-Methylen-2H-imidazol [German] [ACD/IUPAC Name]
2-Methylene-2H-imidazole [ACD/IUPAC Name]
2-Méthylène-2H-imidazole [French] [ACD/IUPAC Name]
2H-IMIDAZOLE,2-METHYLENE-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 122.7±23.0 °C at 760 mmHg
Vapour Pressure: 16.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 19.0±23.4 °C
Index of Refraction: 1.551
Molar Refractivity: 24.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.58
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.60
Polar Surface Area: 25 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 76.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3428
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1787.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.165E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  0.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0222  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5111
   Biowin6 (MITI Non-Linear Model):   0.5029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7679
 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):  2.09E+003 Pa (15.7 mm Hg)
  Log Koa (Koawin est  ): 1.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-009 
       Octanol/air (Koa) model:  2.61E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-008 
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  2.08E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5583 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.954 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.32E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 0.726 (BCF = 5.32)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.163 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9164  hours   (54.99 min)
    Half-Life from Model Lake :      85.04  hours   (3.543 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.44  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.44  percent
    Total to Air:               97.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.2            11.1         1000       
   Water     83              360          1000       
   Soil      1.57            720          1000       
   Sediment  0.252           3.24e+003    0          
     Persistence Time: 74.1 hr

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