ChemSpider 2D Image | 4-Methylimidazole | C4H6N2

4-Methylimidazole

  • Molecular FormulaC4H6N2
  • Average mass82.104 Da
  • Monoisotopic mass82.053101 Da
  • ChemSpider ID12640

More details:






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

1H-Imidazole, 5-methyl- [ACD/Index Name]
4-methyl imidazole
4-Methyl-1H-imidazol [German] [ACD/IUPAC Name]
4-Methyl-1H-imidazole [ACD/IUPAC Name]
4-Méthyl-1H-imidazole [French] [ACD/IUPAC Name]
4-Methylimidazole [Wiki]
693-98-1 [RN]
imidazole, 4-methyl-
[822-36-6]
10386-27-3 [RN]
More...

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

CHEBI:40035 [DBID]
199885_ALDRICH [DBID]
67580_FLUKA [DBID]
AI3-08274 [DBID]
MFCD00005201 [DBID]
NCGC00091437-01 [DBID]
NSC 40744 [DBID]
NSC40744 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar B24139
      22-34 Alfa Aesar B24139
      22-37 Alfa Aesar B24139
      8 Alfa Aesar B24139
      C Abblis Chemicals AB1005798
      Corrosive/Harmful SynQuest 3H32-1-4X
      Danger Alfa Aesar B24139
      Danger Biosynth W-104183
      GHS05; GHS07 Biosynth W-104183
      H302; H312; H314 Biosynth W-104183
      H314-H302 Alfa Aesar B24139
      IRRITANT Matrix Scientific 075041
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B24139
      P280; P305+P351+P338; P310 Biosynth W-104183
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24139
  • Gas Chromatography
    • Retention Index (Kovats):

      837 (estimated with error: 83) NIST Spectra mainlib_291939, replib_19299, replib_230097
      1198 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 822366; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 822366; Active phase: OV-101; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Sal'kova, M.A., Prediction of Retention Indexes of Alkylimadazoles Under Conditions of Capillary Gas Chromatography, J. Anal. Chem. USSR (Engl. Transl.), 47(7), 1992, 932-937, In original 1269-1275.) NIST Spectra nist ri
      2165 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 822366; Active phase: PEG-40M/KF; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Sal'kova, M.A., Prediction of Retention Indexes of Alkylimadazoles Under Conditions of Capillary Gas Chromatography, J. Anal. Chem. USSR (Engl. Transl.), 47(7), 1992, 932-937, In original 1269-1275.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2211 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 160 C; Start time: 8 min; CAS no: 822366; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Wong, J.M.; Bernhard, R.A., Effect of nitrogen source on pyrazine formation, J. Agric. Food Chem., 36(1), 1988, 123-129.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
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: 1.523
Molar Refractivity: 23.6±0.3 cm3
#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: 29 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 77.3±3.0 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) =  0.61
    Log Kow (Exper. database match) =  0.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00703  (Modified Grain method)
    MP  (exp database):  56 deg C
    BP  (exp database):  263 deg C
    Subcooled liquid VP: 0.0136 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):  8.246e+004
       log Kow used: 0.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48265 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-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.211E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (exp database)
  Log Kaw used:  -3.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7631
   Biowin2 (Non-Linear Model)     :   0.9183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5258
   Biowin6 (MITI Non-Linear Model):   0.6688
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 4.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  2.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  1.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1175 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (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: 0.23 (expkow database)

 Volatilization from Water:
    Henry LC:  4.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      129.1  hours   (5.378 days)
    Half-Life from Model Lake :       1484  hours   (61.84 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.428           2.73         1000       
   Water     47.8            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 330 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form