ChemSpider 2D Image | 1-(2-Propyn-1-yl)-1H-pyrazole | C6H6N2

1-(2-Propyn-1-yl)-1H-pyrazole

  • Molecular FormulaC6H6N2
  • Average mass106.125 Da
  • Monoisotopic mass106.053101 Da
  • ChemSpider ID9943206

More details:

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

1-(2-Propin-1-yl)-1H-pyrazol [German] [ACD/IUPAC Name]
1-(2-Propyn-1-yl)-1H-pyrazole [ACD/IUPAC Name]
1-(2-Propyn-1-yl)-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 1-(2-propyn-1-yl)- [ACD/Index Name]
1-(prop-2-yn-1-yl)-1H-pyrazole
1-(PROP-2-YN-1-YL)-1H-PYRAZOLE(WXC08364)
1-(PROP-2-YN-1-YL)PYRAZOLE
1H-PYRAZOLE, 1-(2-PROPYNYL)-
20306-74-5 [RN]
MFCD10698153 [MDL number]
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 172.6±23.0 °C at 760 mmHg
    Vapour Pressure: 1.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.2±3.0 kJ/mol
    Flash Point: 58.2±22.6 °C
    Index of Refraction: 1.512
    Molar Refractivity: 34.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.55
    ACD/KOC (pH 5.5): 47.69
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.55
    ACD/KOC (pH 7.4): 47.70
    Polar Surface Area: 18 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 34.1±7.0 dyne/cm
    Molar Volume: 114.9±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.249e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.562E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -3.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4705
   Biowin6 (MITI Non-Linear Model):   0.5626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5758
 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):  187 Pa (1.4 mm Hg)
  Log Koa (Koawin est  ): 3.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  2.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  1.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9340 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.921 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.13
      Log Koc:  1.749 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.12  hours   (1.505 days)
    Half-Life from Model Lake :      480.4  hours   (20.02 days)

 Removal In Wastewater Treatment:
    Total removal:               2.81  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1               5.84         1000       
   Water     45.8            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 318 hr

    Click to predict properties on the Chemicalize site


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