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ChemSpider 2D Image | isopropylpyrazine | C7H10N2

isopropylpyrazine

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID31832

More details:

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

(1-Methylethyl)pyrazine
2-(propan-2-yl)pyrazine
249-646-7 [EINECS]
29460-90-0 [RN]
2-Isopropyl pyrazine
2-Isopropylpyrazin [German] [ACD/IUPAC Name]
2-Isopropylpyrazine [ACD/IUPAC Name]
2-Isopropylpyrazine [French] [ACD/IUPAC Name]
isopropylpyrazine
MFCD00060871 [MDL number]
More...

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

14XE115G58 [DBID]
29460-90 [DBID]
UNII:14XE115G58 [DBID]
UNII-14XE115G58 [DBID]
ZINC02011524 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      colourless to light yellow liquid with a minty, green, nutty, honey odour Food and Agriculture Organization of the United Nations Isopropylpyrazine

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13891
  • Gas Chromatography

    • Retention Index (Kovats):

      916 (estimated with error: 83) NIST Spectra mainlib_99179, replib_109606

    • Retention Index (Normal Alkane):

      951.6 (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: 9820900; 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
      949 (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: 9820900; 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: 9820900; 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
      1354.9 (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: 9820900; 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

    • Retention Index (Linear):

      1385 (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: 50 C; End T: 230 C; CAS no: 9820900; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 44, 1996, 3601-3605.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 169.8±20.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 62.7±13.4 °C
Index of Refraction: 1.493
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.87
ACD/KOC (pH 5.5): 73.96
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 73.97
Polar Surface Area: 26 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 126.0±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6327
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34923 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:   1.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.820E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -3.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.034
      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)    :   0.3644
   Biowin6 (MITI Non-Linear Model):   0.4159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3093
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 5.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  2.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  2.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8202 E-12 cm3/molecule-sec
      Half-Life =     3.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.58
      Log Koc:  1.947 

 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 = 0.375 (BCF = 2.372)
       log Kow used: 1.40 (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:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.12            91           1000       
   Water     38.2            360          1000       
   Soil      56.6            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 390 hr

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