ChemSpider 2D Image | 2-Methyl-6-propylpyrazine | C8H12N2

2-Methyl-6-propylpyrazine

  • Molecular FormulaC8H12N2
  • Average mass136.194 Da
  • Monoisotopic mass136.100052 Da
  • ChemSpider ID109117

More details:






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

249-631-5 [EINECS]
2-Methyl-6-propylpyrazin [German] [ACD/IUPAC Name]
2-Methyl-6-propylpyrazine [ACD/IUPAC Name]
2-Méthyl-6-propylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-methyl-6-propyl- [ACD/Index Name]
29444-46-0 [RN]
30259-70-2 [RN]
6-Methyl-2-propylpyrazine
URR3O3μ9V
  • Gas Chromatography
    • Retention Index (Kovats):

      1093 (estimated with error: 83) NIST Spectra mainlib_109559
    • Retention Index (Linear):

      1070 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 29444460; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri
      1069 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 40 min; CAS no: 29444460; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Izzo, H.V.; Ho, C.-T., Isolation and identification of the volatile components of an extruded autolyzed yeast extract, J. Agric. Food Chem., 39, 1991, 2245-2248.) NIST Spectra nist ri
      1090 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 29444460; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri
      1464 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 29444460; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 191.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 72.4±15.9 °C
Index of Refraction: 1.498
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.95
ACD/KOC (pH 5.5): 180.21
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.96
ACD/KOC (pH 7.4): 180.39
Polar Surface Area: 26 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 141.5±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.192  (Modified Grain method)
    Subcooled liquid VP: 0.207 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):  1645
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6929.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-006  atm-m3/mole
   Group Method:   2.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.092E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -3.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7920
   Biowin2 (Non-Linear Model)     :   0.9028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3590
   Biowin6 (MITI Non-Linear Model):   0.3695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0981
 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):  27.6 Pa (0.207 mm Hg)
  Log Koa (Koawin est  ): 5.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-007 
       Octanol/air (Koa) model:  1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-006 
       Mackay model           :  8.7E-006 
       Octanol/air (Koa) model:  8.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0929 E-12 cm3/molecule-sec
      Half-Life =     2.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.7
      Log Koc:  2.224 

 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 = 0.853 (BCF = 7.13)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      110.3  hours   (4.598 days)
    Half-Life from Model Lake :       1302  hours   (54.23 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.15            62.7         1000       
   Water     30.2            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 801 hr




                    

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