ChemSpider 2D Image | 2,3,5-Trimethyl-6-isopentylpyrazine | C12H20N2

2,3,5-Trimethyl-6-isopentylpyrazine

  • Molecular FormulaC12H20N2
  • Average mass192.301 Da
  • Monoisotopic mass192.162643 Da
  • ChemSpider ID451745

More details:

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

2,3,5-Trimethyl-6-(3-methylbutyl)pyrazin [German] [ACD/IUPAC Name]
2,3,5-Trimethyl-6-(3-methylbutyl)pyrazine [ACD/IUPAC Name]
2,3,5-Triméthyl-6-(3-méthylbutyl)pyrazine [French] [ACD/IUPAC Name]
2,3,5-Trimethyl-6-isopentylpyrazine
2-Isopentyl-3,5,6-trimethylpyrazine
Pyrazine, 2,3,5-trimethyl-6-(3-methylbutyl)- [ACD/Index Name]
10132-43-1 [RN]
2,3,5-TRIMETHYL-6-ISOAMYL PYRAZINE
MFCD08457812
Pyrazine, 2,3,5-trimethyl-6-(3-methylbutyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1454 (estimated with error: 83) NIST Spectra mainlib_109522

    • Retention Index (Normal Alkane):

      1357.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 250 C; CAS no: 10132431; Active phase: Methyl Silicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Samsudin, M.W.; Rongtao, S.; Said, I.M., Volatile compounds produced by the reaction of leucine and valine with glucose in propylene glycol, J. Agric. Food Chem., 44, 1996, 247-250.) NIST Spectra nist ri

    • Retention Index (Linear):

      1365 (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: 220 C; End time: 30 min; CAS no: 10132431; Active phase: HP-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Zhang, Y.; Dorjpalam, B.; Ho, C.-T., Contribution of peptides to volatile formation in the Maillard reaction of casein hydrolysate with glucose, J. Agric. Food Chem., 40, 1992, 2467-2471.) NIST Spectra nist ri
      1361 (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: 10132431; 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
      1381 (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: 10132431; 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
      1390 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; End time: 10 min; Start time: 3 min; CAS no: 10132431; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 49, 2001, 2414-2421.) NIST Spectra nist ri
      1406 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 10132431; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 46(12), 1998, 5225-5231.) 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: 259.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 97.5±17.6 °C
Index of Refraction: 1.493
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.06
ACD/KOC (pH 5.5): 1613.34
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.13
ACD/KOC (pH 7.4): 1621.43
Polar Surface Area: 26 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 207.4±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00357  (Modified Grain method)
    Subcooled liquid VP: 0.00928 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):  17.65
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   1.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.118E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8747
   Biowin2 (Non-Linear Model)     :   0.9300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2083
   Biowin6 (MITI Non-Linear Model):   0.1347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7000
 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):  1.24 Pa (0.00928 mm Hg)
  Log Koa (Koawin est  ): 7.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  4.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.76E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.000375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0317 E-12 cm3/molecule-sec
      Half-Life =     1.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1307
      Log Koc:  3.116 

 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 = 2.396 (BCF = 248.7)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.01  hours   (2.584 days)
    Half-Life from Model Lake :      792.7  hours   (33.03 days)

 Removal In Wastewater Treatment:
    Total removal:              31.41  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.57  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            32           1000       
   Water     16.2            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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