ChemSpider 2D Image | 2,3,5-Trimethyl-6-butylpyrazine | C11H18N2

2,3,5-Trimethyl-6-butylpyrazine

  • Molecular FormulaC11H18N2
  • Average mass178.274 Da
  • Monoisotopic mass178.147003 Da
  • ChemSpider ID509183

More details:

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

2,3,5-Trimethyl-6-butylpyrazine
2-Butyl-3,5,6-trimethylpyrazin [German] [ACD/IUPAC Name]
2-Butyl-3,5,6-trimethylpyrazine [ACD/IUPAC Name]
2-Butyl-3,5,6-triméthylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-butyl-3,5,6-trimethyl- [ACD/Index Name]
Butyltrimethylpyrazine
Pyrazine, butyltrimethyl-
Trimethylbutylpyrazine

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1419 (estimated with error: 83) NIST Spectra mainlib_109525

    • Retention Index (Linear):

      1260 (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: 4 K/min; Start T: 50 C; End T: 240 C; CAS no: 10132384; Active phase: SE-30; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N.; Vitt, S.V., Pyrazines formed in model glycerin-water systems, Russ. Chem. Bull. (Engl. Transl.), 40(9), 1991, 1742-1748, In original 1972-1979.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 246.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 92.3±17.6 °C
Index of Refraction: 1.497
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.14
ACD/KOC (pH 5.5): 1297.51
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.90
ACD/KOC (pH 7.4): 1303.80
Polar Surface Area: 26 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 190.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00525  (Modified Grain method)
    Subcooled liquid VP: 0.0131 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):  47.05
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   7.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.618E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8041  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3497
   Biowin6 (MITI Non-Linear Model):   0.2798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7463
 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):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 6.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  2.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.000189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6270 E-12 cm3/molecule-sec
      Half-Life =     1.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  845.3
      Log Koc:  2.927 

 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 = 2.074 (BCF = 118.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      78.76  hours   (3.282 days)
    Half-Life from Model Lake :      971.2  hours   (40.47 days)

 Removal In Wastewater Treatment:
    Total removal:              15.95  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.27  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.53            38.7         1000       
   Water     23.6            360          1000       
   Soil      72.6            720          1000       
   Sediment  1.28            3.24e+003    0          
     Persistence Time: 477 hr

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