ChemSpider 2D Image | 1-Vinyl-1H-pyrazole | C5H6N2

1-Vinyl-1H-pyrazole

  • Molecular FormulaC5H6N2
  • Average mass94.115 Da
  • Monoisotopic mass94.053101 Da
  • ChemSpider ID4926543

More details:

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

1H-Pyrazole, 1-ethenyl- [ACD/Index Name]
1H-Pyrazole, 1-vinyl-
1-Vinyl-1H-pyrazol [German] [ACD/IUPAC Name]
1-Vinyl-1H-pyrazole [ACD/IUPAC Name]
1-Vinyl-1H-pyrazole [French] [ACD/IUPAC Name]
1-ethenyl-1H-pyrazole
1-vinylpyrazole
20173-98-2 [RN]
MFCD02823860
VPZ

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

Density: 1.0±0.1 g/cm3
Boiling Point: 49.0±13.0 °C at 760 mmHg
Vapour Pressure: 304.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -16.6±19.8 °C
Index of Refraction: 1.517
Molar Refractivity: 29.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.55
ACD/KOC (pH 5.5): 86.17
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.55
ACD/KOC (pH 7.4): 86.26
Polar Surface Area: 18 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 98.6±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.837e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.443E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -2.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4754
   Biowin6 (MITI Non-Linear Model):   0.5633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3292
 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):  808 Pa (6.06 mm Hg)
  Log Koa (Koawin est  ): 3.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-009 
       Octanol/air (Koa) model:  1.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-007 
       Mackay model           :  2.97E-007 
       Octanol/air (Koa) model:  9.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3000 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.060 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 2.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.43
      Log Koc:  1.483 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.18  hours
    Half-Life from Model Lake :      225.1  hours   (9.38 days)

 Removal In Wastewater Treatment:
    Total removal:               4.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                2.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.731           3.13         1000       
   Water     45.9            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 282 hr

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