ChemSpider 2D Image | 2-isobutyl-3,5-dimethylpyrazine | C10H16N2

2-isobutyl-3,5-dimethylpyrazine

  • Molecular FormulaC10H16N2
  • Average mass164.247 Da
  • Monoisotopic mass164.131348 Da
  • ChemSpider ID503103

More details:






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

2-(2-Methylpropyl)-3,5-dimethylpyrazine
2-Isobutyl-3,5-dimethylpyrazin [German] [ACD/IUPAC Name]
2-isobutyl-3,5-dimethylpyrazine [ACD/IUPAC Name]
2-Isobutyl-3,5-diméthylpyrazine [French] [ACD/IUPAC Name]
3,5-dimethyl-2-(2-methylpropyl)pyrazine
3,5-Dimethyl-2-isobutylpyrazine
70303-42-3 [RN]
Pyrazine, 3,5-dimethyl-2-(2-methylpropyl)- [ACD/Index Name]
2,5-Dimethyl-3-(2-methylpropyl)pyrazine
2,6-Dimethyl-3-(2-methylpropyl)pyrazine
More...

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

3XH091289A [DBID]
UNII:3XH091289A [DBID]
UNII-3XH091289A [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1242 (estimated with error: 83) NIST Spectra mainlib_109600
    • Retention Index (Normal Alkane):

      1234.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 100 C; End T: 280 C; End time: 2 min; Start time: 2 min; CAS no: 70303423; Active phase: CP Sil 5 CB; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Beck, H.C.; Hansen, A.M.; Lauritsen, F.R., Novel pyrazine metabolites found in polymyxin biosynthesis by Paenibacillus polymyxa, FEMS Microbiol. Lett., 220, 2003, 67-73.) NIST Spectra nist ri
      1184 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C=>20C/min=>85C=>1C/min=>145C=3C/min=>250C(30min); CAS no: 70303423; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Counet, C.; Callemien, D.; Ouwerx, C.; Collin, S., Use of gas chromatography-olfactometry to identify key odorant compounds in dark chocolate. Comparison of samples before and after conching, J. Agric. Food Chem., 50, 2002, 2385-2391.) NIST Spectra nist ri
    • Retention Index (Linear):

      1209 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C =>rapidly=> 40C(8min)=>4C/min =>250C(10min); CAS no: 70303423; Active phase: CP Sil 8 CB; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Duckham, S.C.; Dodson, A.T.; Bakker, J.; Ames, J.M., Volatile flavour components of baked potato flesh. A comparison of eleven potato cultivars, Nahrung/Food, 45(5), 2001, 317-323.) NIST Spectra nist ri
      1211 (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: 70303423; 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
      1549 (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: 70303423; 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: 0.9±0.1 g/cm3
Boiling Point: 223.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 83.6±17.6 °C
Index of Refraction: 1.494
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.88
ACD/KOC (pH 5.5): 366.98
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.93
ACD/KOC (pH 7.4): 367.58
Polar Surface Area: 26 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 174.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0361  (Modified Grain method)
    Subcooled liquid VP: 0.0551 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):  185.9
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1213.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-006  atm-m3/mole
   Group Method:   6.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.197E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -3.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8334
   Biowin2 (Non-Linear Model)     :   0.9174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2091
   Biowin6 (MITI Non-Linear Model):   0.1588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4497
 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):  7.35 Pa (0.0551 mm Hg)
  Log Koa (Koawin est  ): 6.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-007 
       Octanol/air (Koa) model:  6.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-005 
       Mackay model           :  3.27E-005 
       Octanol/air (Koa) model:  5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0513 E-12 cm3/molecule-sec
      Half-Life =     1.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  428.5
      Log Koc:  2.632 

 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 = 1.596 (BCF = 39.45)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      83.05  hours   (3.46 days)
    Half-Life from Model Lake :       1013  hours   (42.23 days)

 Removal In Wastewater Treatment:
    Total removal:               6.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.39  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             42.4         1000       
   Water     19.1            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.416           8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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