ChemSpider 2D Image | 5-METHYL-2-PYRAZOLINE | C4H8N2

5-METHYL-2-PYRAZOLINE

  • Molecular FormulaC4H8N2
  • Average mass84.120 Da
  • Monoisotopic mass84.068748 Da
  • ChemSpider ID478313

More details:

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

1568-20-3 [RN]
1H-Pyrazole, 4,5-dihydro-5-methyl- [ACD/Index Name]
5-METHYL-2-PYRAZOLINE
5-Methyl-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
5-Methyl-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
5-Méthyl-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
5-Methyl-δ[2]-pyrazoline
MFCD09743377

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

Density: 1.1±0.1 g/cm3
Boiling Point: 146.2±9.0 °C at 760 mmHg
Vapour Pressure: 5.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 42.2±18.7 °C
Index of Refraction: 1.551
Molar Refractivity: 24.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.59
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.28
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.23
Polar Surface Area: 24 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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.367  (Modified Grain method)
    Subcooled liquid VP: 0.373 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.869e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9873e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.343E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -3.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0133  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5069
   Biowin6 (MITI Non-Linear Model):   0.5235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7154
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  49.7 Pa (0.373 mm Hg)
  Log Koa (Koawin est  ): 3.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-008 
       Octanol/air (Koa) model:  1.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-006 
       Mackay model           :  4.83E-006 
       Octanol/air (Koa) model:  9.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8015 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.2
      Log Koc:  2.038 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.14  hours   (1.464 days)
    Half-Life from Model Lake :      460.2  hours   (19.18 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.582           3.22         1000       
   Water     47.5            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 312 hr

Click to predict properties on the Chemicalize site


Advertisement