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

2-Butyl-3-methylpyrazine

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID76861

More details:






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

15987-00-5 [RN]
240-126-5 [EINECS]
2-Butyl-3-methylpyrazin [German] [ACD/IUPAC Name]
2-Butyl-3-methylpyrazine [ACD/IUPAC Name]
2-Butyl-3-méthylpyrazine [French] [ACD/IUPAC Name]
2-N-BUTYL-3-METHYLPYRAZINE
Pyrazine, 2-butyl-3-methyl- [ACD/Index Name]
"PYRAZINE, 2-BUTYL-3-METHYL-"
"PYRAZINE, 2-BUTYL-3-METHYL-"|2-BUTYL-3-METHYLPYRAZINE
[15987-00-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1193 (estimated with error: 83) NIST Spectra mainlib_135941, replib_236550
    • Retention Index (Normal Alkane):

      1121 (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: 15987005; 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
      1459 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 15987005; Active phase: Carbowax 20M; 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
    • Retention Index (Linear):

      1125 (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: 260 C; End time: 40 min; CAS no: 15987005; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Izzo, H.V.; Ho, C.-T., Isolation and identification of the volatile components of an extruded autolyzed yeast extract, J. Agric. Food Chem., 39, 1991, 2245-2248.) 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: 215.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 83.0±15.9 °C
Index of Refraction: 1.495
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.17
ACD/KOC (pH 5.5): 266.28
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.17
ACD/KOC (pH 7.4): 266.41
Polar Surface Area: 26 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 158.0±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) =  2.51
    Log Kow (Exper. database match) =  2.10
       Exper. Ref:  Yamagami,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0586  (Modified Grain method)
    Subcooled liquid VP: 0.0798 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):  1218
       log Kow used: 2.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2219.5 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:   3.97E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.510E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (exp database)
  Log Kaw used:  -3.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8938
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7630  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3667
   Biowin6 (MITI Non-Linear Model):   0.3752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1937
 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):  10.6 Pa (0.0798 mm Hg)
  Log Koa (Koawin est  ): 5.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-007 
       Octanol/air (Koa) model:  9.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  7.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7455 E-12 cm3/molecule-sec
      Half-Life =     2.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.7
      Log Koc:  2.499 

 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 = 0.917 (BCF = 8.26)
       log Kow used: 2.10 (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:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       3.53            54.1         1000       
   Water     29.9            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 431 hr




                    

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