ChemSpider 2D Image | 1-Methylpyrazole | C4H6N2

1-Methylpyrazole

  • Molecular FormulaC4H6N2
  • Average mass82.104 Da
  • Monoisotopic mass82.053101 Da
  • ChemSpider ID63440

More details:






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

1H-Pyrazole, 1-methyl- [ACD/Index Name]
1-Methyl-1H-pyrazol [German] [ACD/IUPAC Name]
1-Methyl-1H-pyrazole [ACD/IUPAC Name]
1-Méthyl-1H-pyrazole [French] [ACD/IUPAC Name]
1-Methylpyrazole
pyrazole, 1-methyl-
[930-36-9]
1-Methyl Pyrazole
1-Methypyrazole
3933212
More...

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

91493_FLUKA [DBID]
MFCD00144943 [DBID]
ZERO/005846 [DBID]
ZINC01845529 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 127.0±0.0 °C at 760 mmHg
Vapour Pressure: 13.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.0±3.0 kJ/mol
Flash Point: 26.2±18.7 °C
Index of Refraction: 1.525
Molar Refractivity: 25.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.79
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.81
Polar Surface Area: 18 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 35.0±7.0 dyne/cm
Molar Volume: 82.4±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) =  0.61
    Log Kow (Exper. database match) =  0.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  127 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.246e+004
       log Kow used: 0.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (exp database)
  Log Kaw used:  -2.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7085
   Biowin2 (Non-Linear Model)     :   0.8633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0177  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4929
   Biowin6 (MITI Non-Linear Model):   0.6307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  1.41E+003 Pa (10.6 mm Hg)
  Log Koa (Koawin est  ): 2.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-009 
       Octanol/air (Koa) model:  1.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-008 
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  1.04E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1360 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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: 0.23 (expkow database)

 Volatilization from Water:
    Henry LC:  7.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.657  hours
    Half-Life from Model Lake :      159.5  hours   (6.646 days)

 Removal In Wastewater Treatment:
    Total removal:               5.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                3.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.09            7.1          1000       
   Water     50.2            360          1000       
   Soil      47.7            720          1000       
   Sediment  0.0932          3.24e+003    0          
     Persistence Time: 240 hr




                    

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