ChemSpider 2D Image | 3,5-Dimethylpyrazole | C5H8N2

3,5-Dimethylpyrazole

  • Molecular FormulaC5H8N2
  • Average mass96.130 Da
  • Monoisotopic mass96.068748 Da
  • ChemSpider ID5975

More details:



Featured data source



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

3,5-Dimethylpyrazole
1H-Pyrazole, 3,5-dimethyl- [ACD/Index Name]
200-657-5 [EINECS]
3,5-Dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-1H-pyrazole [ACD/IUPAC Name]
3,5-Diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
3,5-Dimethylpyrazol [German]
3,5-Dwumetylopirazolu [Polish]
67-51-6 [RN]
MFCD00005243 [MDL number]
More...

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

05091_FLUKA [DBID]
41540_FLUKA [DBID]
A1209/0055695 [DBID]
AE-848/32586026 [DBID]
BRN 0106325 [DBID]
D182001_ALDRICH [DBID]
NSC 8729 [DBID]
NSC8729 [DBID]
TH 564 [DBID]
U 6245 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy [NC-14671]
    • Safety:

      26-37 Alfa Aesar A10157
      36/37/38 Alfa Aesar A10157
      GHS07 Biosynth W-104711
      H302; H315; H319; H335 Biosynth W-104711
      H302-H315-H319-H335 Alfa Aesar A10157
      Harmful/Irritant/Light Sensitive SynQuest 3H31-1-X3, 59364
      IRRITANT Matrix Scientific 059002
      P261; P305+P351+P338 Biosynth W-104711
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10157
      Warning Alfa Aesar A10157
      Warning Biosynth W-104711
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10157
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10157
      Xn Abblis Chemicals AB1001185
  • Gas Chromatography
    • Retention Index (Kovats):

      1010 (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: 67516; 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 type: Capillary; Start T: 110 C; CAS no: 67516; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 321-324.) NIST Spectra mainlib_234855, replib_343223, replib_157620, nist ri
    • Retention Index (Normal Alkane):

      1685 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; CAS no: 67516; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Korany, K.; Mednyanszky, Zs.; Amtmann, M., Preliminary results of a recognition method visualizing the aroma and fragrance features, Acta Aliment., 29(2), 2000, 187-198.) NIST Spectra nist ri
    • Retention Index (Linear):

      1675 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 67516; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 90.5±11.7 °C
Index of Refraction: 1.520
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 99.07
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 106.12
Polar Surface Area: 29 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 93.5±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) =  1.15
    Log Kow (Exper. database match) =  1.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0209  (Modified Grain method)
    MP  (exp database):  107.5 deg C
    BP  (exp database):  218 deg C
    Subcooled liquid VP: 0.135 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):  1.646e+004
       log Kow used: 1.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (exp database)
  Log Kaw used:  -3.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8111
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.6189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 4.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  1.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  1.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.51
      Log Koc:  1.407 

 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 = 0.078 (BCF = 1.196)
       log Kow used: 1.01 (expkow database)

 Volatilization from Water:
    Henry LC:  4.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      128.6  hours   (5.357 days)
    Half-Life from Model Lake :       1485  hours   (61.86 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.196           1.28         1000       
   Water     44.3            360          1000       
   Soil      55.4            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 343 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form