ChemSpider 2D Image | Pyrazole | C3H4N2


  • Molecular FormulaC3H4N2
  • Average mass68.077 Da
  • Monoisotopic mass68.037445 Da
  • ChemSpider ID1019

More details:

Featured data source

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

1H-Pyrazol [German] [ACD/IUPAC Name]
1H-Pyrazole [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazole [French] [ACD/Index Name] [ACD/IUPAC Name]
288-13-1 [RN]
MFCD00005234 [MDL number]
Pyrazole [Wiki]

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

82620_FLUKA [DBID]
AC-907/25014006 [DBID]
AI3-60151 [DBID]
AIDS069154 [DBID]
AIDS-069154 [DBID]
BR-80047 [DBID]
C00481 [DBID]
C031280 [DBID]
CHEBI:17241 [DBID]
NCI60_004054 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-41192]
    • Safety:

      20/21/36/37/39 Novochemy [NC-41192]
      22-36/37/38-62 Alfa Aesar A14186
      26-36/37 Alfa Aesar A14186
      26-36/37-60 Alfa Aesar A14186
      36/37/38 Novochemy [NC-41192]
      GHS07; GHS09 Novochemy [NC-41192]
      H304; H332 Novochemy [NC-41192]
      H361-H302-H315-H319-H335 Alfa Aesar A14186
      Harmful/Irritant/Store under Argon SynQuest 61069, P612-A-12
      IRRITANT Matrix Scientific 085386
      P261-P280-P281-P305+P351+P338-P405-P501a Alfa Aesar A14186
      P332+P313; P305+P351+P338 Novochemy [NC-41192]
      R21/22,R36/38,R52 SynQuest P612-A-12
      R22 Novochemy [NC-41192]
      S13,S22,s24/25,S26,S36/37/39,S45,S61 SynQuest P612-A-12
      Warning Alfa Aesar A14186
      Warning Novochemy [NC-41192]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14186
      Xn Abblis Chemicals AB1001264
    • Chemical Class:

      The 1<element>H</element>-tautomer of pyrazole. ChEBI CHEBI:17241
  • Gas Chromatography
    • Retention Index (Kovats):

      831 (estimated with error: 83) NIST Spectra mainlib_230189, replib_34251
      864 (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: 288131; 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., 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: 288131; 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.) NIST Spectra nist ri
    • Retention Index (Linear):

      837 (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: 288131; 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: 187.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 87.5±11.7 °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: 0.32
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.75
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.92
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) =  0.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.246  (Modified Grain method)
    MP  (exp database):  68 deg C
    BP  (exp database):  187 deg C
    Subcooled liquid VP: 0.624 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):  8.154e+004
       log Kow used: 0.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.94e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3416e+005 mg/L
    Wat Sol (Exper. database match) =  19400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (exp database)
  Log Kaw used:  -3.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.081
      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):  83.2 Pa (0.624 mm Hg)
  Log Koa (Koawin est  ): 4.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  2.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  2.37E-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): 2.09E-006 (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: 0.26 (expkow database)

 Volatilization from Water:
    Henry LC:  3.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      131.8  hours   (5.49 days)
    Half-Life from Model Lake :       1507  hours   (62.77 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.03            7.13         1000       
   Water     47.5            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 335 hr


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