ChemSpider 2D Image | 3,5-Dimethyl-3H-pyrazole | C5H8N2

3,5-Dimethyl-3H-pyrazole

  • Molecular FormulaC5H8N2
  • Average mass96.130 Da
  • Monoisotopic mass96.068748 Da
  • ChemSpider ID19745458

More details:






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

3,5-Dimethyl-3H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-3H-pyrazole [ACD/IUPAC Name]
3,5-Diméthyl-3H-pyrazole [French] [ACD/IUPAC Name]
3H-Pyrazole, 3,5-dimethyl- [ACD/Index Name]
151226-26-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 114.4±23.0 °C at 760 mmHg
Vapour Pressure: 23.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 13.9±23.4 °C
Index of Refraction: 1.540
Molar Refractivity: 28.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 127.91
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.16
ACD/KOC (pH 7.4): 127.91
Polar Surface Area: 25 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 31.4±7.0 dyne/cm
Molar Volume: 91.7±7.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  178
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.846E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -1.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4599
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3997
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6429
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  837 Pa (6.28 mm Hg)
  Log Koa (Koawin est  ): 4.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-009 
       Octanol/air (Koa) model:  8.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-007 
       Mackay model           :  2.87E-007 
       Octanol/air (Koa) model:  7.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6849 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.391 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 2.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.08
      Log Koc:  1.344 

 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 = 1.461 (BCF = 28.9)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000442 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.299  hours
    Half-Life from Model Lake :      107.3  hours   (4.471 days)

 Removal In Wastewater Treatment:
    Total removal:              19.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.83  percent
    Total to Air:               16.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.318           2.09         1000       
   Water     17.8            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.269           8.1e+003     0          
     Persistence Time: 583 hr




                    

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