ChemSpider 2D Image | Imidazole | C3H4N2

Imidazole

  • Molecular FormulaC3H4N2
  • Average mass68.077 Da
  • Monoisotopic mass68.037445 Da
  • ChemSpider ID773

More details:



Featured data source



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

1H-Imidazol [German] [ACD/IUPAC Name]
1H-Imidazole [ACD/Index Name] [ACD/IUPAC Name]
1H-Imidazole [French] [ACD/Index Name] [ACD/IUPAC Name]
288-32-4 [RN]
CGM
imidazol
Imidazole [Wiki]
mono-imidazole
1,3-diaza-2,4-cyclopentadiene
1,3-Diazacyclopenta-2,4-diene
More...

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

56748_FLUKA [DBID]
56749_FLUKA [DBID]
56750_FLUKA [DBID]
68268_FLUKA [DBID]
AI3-24703 [DBID]
AIDS008702 [DBID]
AIDS-008702 [DBID]
bmse000096 [DBID]
BRN 0103853 [DBID]
C01589 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white to yellow crystals or powder, Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acids, strong oxidizing agents.Protect from moisture. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 970 mg kg-1, SCU-RAT LD50 626 mg kg-1, ORL-MUS LD50 1880 mg kg-1, IPR-MUS LD50 300 mg kg-1, IVN-MUS LD50 475 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-34 Alfa Aesar A10221
      26-36/37/39-45-60 Alfa Aesar A10221
      8 Alfa Aesar A10221
      C Abblis Chemicals AB1002136
      Corrosive/Harmful/Teratogen SynQuest 3H32-1-13, 56248
      Danger Alfa Aesar A10221
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A10221
      H314-H302 Alfa Aesar A10221
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A10221
      R21/22,R34,R41,R61,R62 SynQuest 3H32-1-13
      S13,S22,S24/25,S26,S36/37/39,S45,S53 SynQuest 3H32-1-13
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10221
  • Gas Chromatography
    • Retention Index (Kovats):

      748 (estimated with error: 83) NIST Spectra mainlib_353138, replib_221, replib_156312, replib_228080
      1069 (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: 288324; 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: 288324; 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
      1042 (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: 288324; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz'menko, T.E.; Zhuravleva, I.L., Gas chromatographic indicator of the ability of five- and six-membered heterocyclic nitrogen-containing compounds for self-association in pure liquids, Russ. Chem. Bull. (Engl. Transl.), 48(4), 1999, 726-729.) NIST Spectra nist ri
      1095 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 288324; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      2172 (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: 288324; 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):

      1095 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 288324; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2200 (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: 288324; 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
    • Retention Index (Linear):

      1055 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 288324; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) 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: 257.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 145.0±0.0 °C
Index of Refraction: 1.528
Molar Refractivity: 18.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.76
Polar Surface Area: 29 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 61.0±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) =  0.06
    Log Kow (Exper. database match) =  -0.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00434  (Modified Grain method)
    MP  (exp database):  90.5 deg C
    BP  (exp database):  257 deg C
    Subcooled liquid VP: 0.0186 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):  1.591e+005
       log Kow used: -0.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3416e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (exp database)
  Log Kaw used:  -3.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7151
   Biowin2 (Non-Linear Model)     :   0.8851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0487  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5343
   Biowin6 (MITI Non-Linear Model):   0.7152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 3.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  1.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  1.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.724
      Log Koc:  0.988 

 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: -0.08 (expkow database)

 Volatilization from Water:
    Henry LC:  3.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      129.3  hours   (5.388 days)
    Half-Life from Model Lake :       1480  hours   (61.67 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            7.15         1000       
   Water     48              360          1000       
   Soil      50.9            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 333 hr




                    

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