Imidazole C3H4N2 structure

C3H4N2 structure
Molecular Formula C3H4N2
Average mass 68.077 Da
Density 1.1±0.1 g/cm3
Boiling Point 257.0±9.0 °C at 760 mmHg
Flash Point 145.0±0.0 °C
Molar Refractivity 18.8±0.3 cm3
Polarizability 7.4±0.5 10-24cm3
Surface Tension 48.6±3.0 dyne/cm
Molar Volume 61.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-30390]
      white to yellow crystals or powder, Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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ORL-MUS LD50 1880 mg kg-1, IPR-MUS LD50 300 mg kg-1, IVN-MUS LD50 475 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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:

      20/21/36/37/39 Novochemy
      [NC-30390]
      22-34 Alfa Aesar A10221
      26-36/37/39-45-60 Alfa Aesar A10221
      36/37/38 Novochemy
      [NC-30390]
      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
      GHS07; GHS09 Novochemy
      [NC-30390]
      H304; H332 Novochemy
      [NC-30390]
      H314-H302 Alfa Aesar A10221
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A10221
      P305+P351+P338; P376; P270 Novochemy
      [NC-30390]
      R21/22,R34,R41,R61,R62 SynQuest 3H32-1-13
      R22 Novochemy
      [NC-30390]
      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 Oxford University Chemical Safety Data (No longer updated) More details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 Novochemy
      [NC-30390]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10221
    • Bio Activity:

      Imidazole is a planar 5-membered ring. MedChem Express HY-D0837
      Imidazole is a planar 5-membered ring. Imidazole is a highly polar compound. Imidazole has been used extensively as a corrosion inhibitor.;Imidazole is incorporated into many important biological molecules. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Imidazole is useful as a buffer in the pH range of 6.2-7.8 One of the applications of imidazole is in the purification of His-tagged proteins in immobilised metal affinity chromatography(IMAC). Imidazole is used to elute tagged proteins bound to Ni ions attached to the surface of beads in the chromatography column. An excess of imidazole is passed through the column, which displaces the His-tag from nickel co-ordination, freeing the His-tagged proteins. Imidazole has become an important part of many pharmaceuticals. Synthetic imidazoles are present in many fungicides and antifungal, antiprotozoal, and antihypertensive medications. Imidazole is part of the theophylline molecule, found in tea leaves a MedChem Express HY-D0837
      Others MedChem Express HY-D0837
  • 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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