ChemSpider 2D Image | 3961 | C7H10N2

3961

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID78899

More details:






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

18138-03-9 [RN]
242-023-0 [EINECS]
2-Propylpyrazin [German] [ACD/IUPAC Name]
2-Propylpyrazine [ACD/IUPAC Name]
2-Propylpyrazine [French] [ACD/IUPAC Name]
3961
propylpyrazine
Pyrazine, 2-(n-propyl)-
Pyrazine, 2-propyl- [ACD/Index Name]
Pyrazine, propyl-
More...

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

62VZ3AQA6L [DBID]
MFCD00049214 [DBID]
CCRIS 4693 [DBID]
UNII:62VZ3AQA6L [DBID]
UNII-62VZ3AQA6L [DBID]
ZINC02509971 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid with a green vegetable odour Food and Agriculture Organization of the United Nations Propylpyrazine
      Not Available Novochemy [NC-34174]
    • Safety:

      20/21/22 Novochemy [NC-34174]
      20/21/36/37/39 Novochemy [NC-34174]
      GHS07; GHS09 Novochemy [NC-34174]
      H332; H403 Novochemy [NC-34174]
      IRRITANT Matrix Scientific 006664
      P332+P313; P305+P351+P338 Novochemy [NC-34174]
      R52/53 Novochemy [NC-34174]
      Warning Novochemy [NC-34174]
  • Gas Chromatography
    • Retention Index (Kovats):

      980 (estimated with error: 83) NIST Spectra mainlib_2268, replib_99178, replib_109590
    • Retention Index (Normal Alkane):

      986 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 18138039; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Masuda, H.; Mihara, S., Use of modified molecular connectivity indices to predict retention indices of monosubstituted alkyl, alkoxy, alkylthio, phenoxy and (phenylthio)pyrazines, J. Chromatogr., 366, 1986, 373-377., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 18138039; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Correlation between molecular structures and retention indices of pyrazines, J. Chromatogr., 402, 1987, 309-317.) NIST Spectra nist ri
      977.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 18138039; Active phase: SF-96; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
      991.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 8 ft; Column type: Packed; Heat rate: 2.1 K/min; Start T: 57 C; End T: 224 C; CAS no: 18138039; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W (60-80 mesh); Data type: Normal alkane RI; Authors: Bondarovich, H.A.; Friedel, P.; Krampl, V.; Renner, J.A.; Shephard, F.W.; Gianturco, M.A., Volatile constituents of coffee. Pyrazines and other compounds, J. Agric. Food Chem., 15(6), 1967, 1093-1099.) NIST Spectra nist ri
      1425 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 60 0C (5 min) ^ 8 0C/min -> 250 0C (3 min); CAS no: 18138039; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 30(8), 2007, 2031-2034.) NIST Spectra nist ri
      1430 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 18138039; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 30(8), 2007, 2031-2034.) NIST Spectra nist ri
      1447 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 18138039; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Maeztu, L.; Sanz, C.; Andueza, S.; de Pena, M.P.; Bello, J.; Cid, C., Characterization of espresso coffee aroma by static headspace GC-MS and sensory flavor profile, J. Agric. Food Chem., 49, 2001, 5437-5444., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 18138039; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Ansorena, D.; Bello, J.; Cid, C., Optimizing headspace temperature and time sampling for identification of volatile compounds in ground roasted Arabica coffee, J. Agric. Food Chem., 49, 2001, 1364-1369., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 18138039; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 82, 2002, 840-847.) NIST Spectra nist ri
      1397.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 18138039; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri
      1432.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 13 ft; Column type: Packed; Heat rate: 2.1 K/min; Start T: 75 C; End T: 224 C; CAS no: 18138039; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Diatoport S (60-80 mesh); Data type: Normal alkane RI; Authors: Bondarovich, H.A.; Friedel, P.; Krampl, V.; Renner, J.A.; Shephard, F.W.; Gianturco, M.A., Volatile constituents of coffee. Pyrazines and other compounds, J. Agric. Food Chem., 15(6), 1967, 1093-1099.) NIST Spectra nist ri
    • Retention Index (Linear):

      1010 (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: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 18138039; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 49, 2001, 1885-1894.) NIST Spectra nist ri
      1428 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; CAS no: 18138039; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Lopez-Galilea I.; Fournier N.; Cid C.; Guichard E., Changes in headspace volatile concentrations of coffee brews caused by the roasting process and the brewing procedure, J. Agric. Food Chem., 54, 2006, 8560-8566.) 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: 176.8±20.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 65.4±13.4 °C
Index of Refraction: 1.497
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.03
ACD/KOC (pH 5.5): 94.34
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.03
ACD/KOC (pH 7.4): 94.36
Polar Surface Area: 26 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 125.2±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.607  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5476
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-006  atm-m3/mole
   Group Method:   2.03E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -3.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7441
   Biowin2 (Non-Linear Model)     :   0.8642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3675
   Biowin6 (MITI Non-Linear Model):   0.4215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3744
 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):  73.7 Pa (0.553 mm Hg)
  Log Koa (Koawin est  ): 5.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E-008 
       Octanol/air (Koa) model:  3.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-006 
       Mackay model           :  3.25E-006 
       Octanol/air (Koa) model:  2.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0364 E-12 cm3/molecule-sec
      Half-Life =     3.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.36E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.5
      Log Koc:  2.015 

 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 = 0.432 (BCF = 2.702)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      115.1  hours   (4.794 days)
    Half-Life from Model Lake :       1348  hours   (56.16 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.9             84.6         1000       
   Water     37.4            360          1000       
   Soil      57.6            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 394 hr




                    

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