ChemSpider 2D Image | 5-Ethyl-1-methyl-1H-pyrazole | C6H10N2


  • Molecular FormulaC6H10N2
  • Average mass110.157 Da
  • Monoisotopic mass110.084396 Da
  • ChemSpider ID12952114

More details:

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

1H-Pyrazole, 5-ethyl-1-methyl- [ACD/Index Name]
41818-33-1 [RN]
5-Ethyl-1-methyl-1H-pyrazol [German] [ACD/IUPAC Name]
5-Ethyl-1-methyl-1H-pyrazole [ACD/IUPAC Name]
5-Éthyl-1-méthyl-1H-pyrazole [French] [ACD/IUPAC Name]
[41818-33-1] [RN]
5-ethyl-1-methyl-1H-pyrazole|1H-pyrazole, 5-ethyl-1-methyl-

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 167.9±9.0 °C at 760 mmHg
    Vapour Pressure: 2.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.8±3.0 kJ/mol
    Flash Point: 55.4±18.7 °C
    Index of Refraction: 1.513
    Molar Refractivity: 34.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.32
    ACD/KOC (pH 5.5): 130.18
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.33
    ACD/KOC (pH 7.4): 130.41
    Polar Surface Area: 18 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 31.5±7.0 dyne/cm
    Molar Volume: 114.0±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) =  1.64
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  162.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  10.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.19  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  4284
           log Kow used: 1.64 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8974.1 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.15E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.410E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.64  (KowWin est)
      Log Kaw used:  -2.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.968
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7498
       Biowin2 (Non-Linear Model)     :   0.8830
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8809  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3460
       Biowin6 (MITI Non-Linear Model):   0.3775
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3643
     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):  267 Pa (2 mm Hg)
      Log Koa (Koawin est  ): 3.968
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.12E-008 
           Octanol/air (Koa) model:  2.28E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.06E-007 
           Mackay model           :  9E-007 
           Octanol/air (Koa) model:  1.82E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  90.6918 E-12 cm3/molecule-sec
          Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.415 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 6.53E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  50.31
          Log Koc:  1.702 
     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 = 0.566 (BCF = 3.682)
           log Kow used: 1.64 (estimated)
     Volatilization from Water:
        Henry LC:  0.000115 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      6.415  hours
        Half-Life from Model Lake :        158  hours   (6.583 days)
     Removal In Wastewater Treatment:
        Total removal:               7.44  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  percent
        Total to Air:                5.51  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.768           2.83         1000       
       Water     38.4            360          1000       
       Soil      60.7            720          1000       
       Sediment  0.0993          3.24e+003    0          
         Persistence Time: 273 hr

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