ChemSpider 2D Image | 2-Ethyl-3-vinylpyrazine | C8H10N2

2-Ethyl-3-vinylpyrazine

  • Molecular FormulaC8H10N2
  • Average mass134.178 Da
  • Monoisotopic mass134.084396 Da
  • ChemSpider ID4934387

More details:






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

2-ethenyl-3-ethylpyrazine
2-Ethyl-3-vinylpyrazin [German] [ACD/IUPAC Name]
2-Ethyl-3-vinylpyrazine [ACD/IUPAC Name]
2-Éthyl-3-vinylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-ethenyl-3-ethyl- [ACD/Index Name]
41039-82-1 [RN]
59094-70-1 [RN]
MFCD22479244
PYRAZINE, ETHENYLETHYL-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 188.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 69.8±17.6 °C
Index of Refraction: 1.550
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.34
ACD/KOC (pH 5.5): 455.51
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.34
ACD/KOC (pH 7.4): 455.54
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 134.6±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.184  (Modified Grain method)
    Subcooled liquid VP: 0.223 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):  2192
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7063.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -4.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7383
   Biowin2 (Non-Linear Model)     :   0.8430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8278  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2927
   Biowin6 (MITI Non-Linear Model):   0.2446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2233
 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):  29.7 Pa (0.223 mm Hg)
  Log Koa (Koawin est  ): 5.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  2.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-006 
       Mackay model           :  8.07E-006 
       Octanol/air (Koa) model:  1.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9386 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.594 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): 5.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179.3
      Log Koc:  2.254 

 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 = 0.748 (BCF = 5.598)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      310.9  hours   (12.95 days)
    Half-Life from Model Lake :       3488  hours   (145.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.618           5.4          1000       
   Water     33.3            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 406 hr




                    

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