ChemSpider 2D Image | 2-Methyl-3-vinylpyrazine | C7H8N2

2-Methyl-3-vinylpyrazine

  • Molecular FormulaC7H8N2
  • Average mass120.152 Da
  • Monoisotopic mass120.068748 Da
  • ChemSpider ID1246042

More details:






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

25058-19-9 [RN]
2-ethenyl-3-methylpyrazine
2-Methyl-3-vinylpyrazin [German] [ACD/IUPAC Name]
2-Methyl-3-vinylpyrazine [ACD/IUPAC Name]
2-Méthyl-3-vinylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-ethenyl-3-methyl- [ACD/Index Name]
2-Ethenyl-3-methyl-pyrazine
2-Ethenyl-3-methylpyrazine, 9CI
2-Methyl-5-vinyl pyrazine
3-Methyl-2-vinylpyrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 167.7±35.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 61.8±17.6 °C
Index of Refraction: 1.560
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.57
ACD/KOC (pH 5.5): 175.32
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.57
ACD/KOC (pH 7.4): 175.34
Polar Surface Area: 26 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 118.1±3.0 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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.655  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6522
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.8676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8588  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4311
   Biowin6 (MITI Non-Linear Model):   0.4231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0529
 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):  79.5 Pa (0.596 mm Hg)
  Log Koa (Koawin est  ): 5.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-008 
       Octanol/air (Koa) model:  8.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-006 
       Mackay model           :  3.02E-006 
       Octanol/air (Koa) model:  7.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0005 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.754 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): 2.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.8
      Log Koc:  1.968 

 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 = 0.370 (BCF = 2.344)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      390.1  hours   (16.25 days)
    Half-Life from Model Lake :       4347  hours   (181.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.697           5.51         1000       
   Water     39.9            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 372 hr




                    

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