ChemSpider 2D Image | 3,5-Dimethyl-2-vinylpyrazine | C8H10N2

3,5-Dimethyl-2-vinylpyrazine

  • Molecular FormulaC8H10N2
  • Average mass134.178 Da
  • Monoisotopic mass134.084396 Da
  • ChemSpider ID4934645

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

2-ethenyl-3,5-dimethylpyrazine
3,5-Dimethyl-2-vinylpyrazin [German] [ACD/IUPAC Name]
3,5-Dimethyl-2-vinylpyrazine [ACD/IUPAC Name]
3,5-Diméthyl-2-vinylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-ethenyl-3,5-dimethyl
Pyrazine, 2-ethenyl-3,5-dimethyl- [ACD/Index Name]
157615-33-3 [RN]
2-Ethenyl-3,5-dimethylpyrazine, 9CI
Bis(2-Nitrophenyl)sulfilimine
MFCD18449161
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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: 183.8±35.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 68.1±17.6 °C
Index of Refraction: 1.553
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.72
ACD/KOC (pH 5.5): 238.51
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.73
ACD/KOC (pH 7.4): 238.62
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 134.4±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.198  (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):  1963
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -4.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7529  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4227
   Biowin6 (MITI Non-Linear Model):   0.3710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2235
 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  ): 6.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  2.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-006 
       Mackay model           :  8.07E-006 
       Octanol/air (Koa) model:  2.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0457 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.577 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    :  150.3
      Log Koc:  2.177 

 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 = 0.791 (BCF = 6.185)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      373.8  hours   (15.58 days)
    Half-Life from Model Lake :       4175  hours   (174 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.604           5.39         1000       
   Water     32.6            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 411 hr




                    

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