ChemSpider 2D Image | 3-Ethyl-5-methyl-2-vinylpyrazine | C9H12N2

3-Ethyl-5-methyl-2-vinylpyrazine

  • Molecular FormulaC9H12N2
  • Average mass148.205 Da
  • Monoisotopic mass148.100052 Da
  • ChemSpider ID4936482

More details:






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

181589-32-2 [RN]
2-ethenyl-3-ethyl-5-methylpyrazine
3-Ethyl-5-methyl-2-vinylpyrazin [German] [ACD/IUPAC Name]
3-Ethyl-5-methyl-2-vinylpyrazine [ACD/IUPAC Name]
3-Éthyl-5-méthyl-2-vinylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-ethenyl-3-ethyl-5-methyl- [ACD/Index Name]
2-Dimethylamino-pyridine-3-carbaldehyde
2-Ethenyl-3-ethyl-5-methyl-pyrazine
2-Ethenyl-3-ethyl-5-methylpyrazine, 9CI
3-Ethyl-5-methyl-2-ethenylpyrazine
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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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 202.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 75.3±17.6 °C
Index of Refraction: 1.545
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.29
ACD/KOC (pH 5.5): 591.01
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.31
ACD/KOC (pH 7.4): 591.23
Polar Surface Area: 26 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 150.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0602  (Modified Grain method)
    Subcooled liquid VP: 0.0856 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):  652.4
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2327.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -4.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.8868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2842
   Biowin6 (MITI Non-Linear Model):   0.2067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0530
 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):  11.4 Pa (0.0856 mm Hg)
  Log Koa (Koawin est  ): 6.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-007 
       Octanol/air (Koa) model:  6.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.49E-006 
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  5.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9400 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.435 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): 1.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.4
      Log Koc:  2.463 

 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 = 1.169 (BCF = 14.77)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      295.8  hours   (12.32 days)
    Half-Life from Model Lake :       3329  hours   (138.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.272           5.29         1000       
   Water     24.1            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.174           8.1e+003     0          
     Persistence Time: 909 hr




                    

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