ChemSpider 2D Image | 4-Methylene-4,5-dihydro-3H-pyrazole | C4H6N2


  • Molecular FormulaC4H6N2
  • Average mass82.104 Da
  • Monoisotopic mass82.053101 Da
  • ChemSpider ID4482236

More details:

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

3H-Pyrazole, 4,5-dihydro-4-methylene- [ACD/Index Name]
4-Methylen-4,5-dihydro-3H-pyrazol [German] [ACD/IUPAC Name]
4-Methylene-4,5-dihydro-3H-pyrazole [ACD/IUPAC Name]
4-Méthylène-4,5-dihydro-3H-pyrazole [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 80.8±20.0 °C at 760 mmHg
Vapour Pressure: 93.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.8±3.0 kJ/mol
Flash Point: -6.6±22.6 °C
Index of Refraction: 1.551
Molar Refractivity: 24.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 58.91
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 58.91
Polar Surface Area: 25 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 76.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  374.6
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2473.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.538E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4666
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4738
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4490
 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):  2.4E+003 Pa (18 mm Hg)
  Log Koa (Koawin est  ): 4.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-009 
       Octanol/air (Koa) model:  1.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-008 
       Mackay model           :  1E-007 
       Octanol/air (Koa) model:  8.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5955 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.440 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 7.26E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.63
      Log Koc:  1.135 

 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 = 1.200 (BCF = 15.84)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.261  hours
    Half-Life from Model Lake :      122.5  hours   (5.103 days)

 Removal In Wastewater Treatment:
    Total removal:              10.05  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                7.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.499           4.02         1000       
   Water     21.5            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.167           8.1e+003     0          
     Persistence Time: 629 hr


Click to predict properties on the Chemicalize site

Feedback Form