ChemSpider 2D Image | 2-Isobutyl-3-methylpyrazine | C9H14N2

2-Isobutyl-3-methylpyrazine

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID24535

More details:






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

13925-06-9 [RN]
237-693-6 [EINECS]
2-Isobutyl-3-methylpyrazin [German] [ACD/IUPAC Name]
2-Isobutyl-3-methylpyrazine [ACD/IUPAC Name]
2-Isobutyl-3-méthylpyrazine [French] [ACD/IUPAC Name]
2-Methyl-3-(2-methylpropyl)pyrazine
Pyrazine, 2-methyl-3-(2-methylpropyl)- [ACD/Index Name]
T6N DNJ B1Y1&1 C1 [WLN]
[13925-06-9]
More...

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

11EP4V0M9Z [DBID]
FEMA No. 3133 [DBID]
UNII:11EP4V0M9Z [DBID]
UNII-11EP4V0M9Z [DBID]
W313300_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1129 (estimated with error: 83) NIST Spectra mainlib_236575, replib_108595
    • Retention Index (Normal Alkane):

      1134 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; CAS no: 13925069; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      1144 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 13925069; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      1490 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; Start time: 5 min; CAS no: 13925069; Active phase: FFAP; Carrier gas: He; Data type: Normal alkane RI; Authors: Vernin, G.; Metzger, J.; Obretenov, T.; Suon, K.-N.; Fraisse, D., GC/MS (EI,PCI,SIM)-data bank analysis of volatile compounds arising from thermal degradation of glucose-valine amadori intermediates, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 999-1028.) NIST Spectra nist ri
    • Retention Index (Linear):

      1114 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 5 min; Start time: 3 min; CAS no: 13925069; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Dahmane, D.; Chelghoum, C., Essential oil composition of Juniperus oxycedrus growing in Algeria, Pharm. Biol., 44, 2006, 1-6.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 208.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 80.1±15.9 °C
Index of Refraction: 1.493
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.31
ACD/KOC (pH 5.5): 256.73
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.32
ACD/KOC (pH 7.4): 256.83
Polar Surface Area: 26 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 158.4±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) =  2.43
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Modified Grain method)
    Subcooled liquid VP: 0.141 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):  1604
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3719.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-006  atm-m3/mole
   Group Method:   4.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -3.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2176
   Biowin6 (MITI Non-Linear Model):   0.1901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1733
 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):  18.8 Pa (0.141 mm Hg)
  Log Koa (Koawin est  ): 5.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-007 
       Octanol/air (Koa) model:  6.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-006 
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  5.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7371 E-12 cm3/molecule-sec
      Half-Life =     2.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.6
      Log Koc:  2.423 

 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 = 0.809 (BCF = 6.445)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  8.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       87.5  hours   (3.646 days)
    Half-Life from Model Lake :       1057  hours   (44.06 days)

 Removal In Wastewater Treatment:
    Total removal:               2.67  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14            54.2         1000       
   Water     31.4            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 769 hr




                    

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