ChemSpider 2D Image | 2,5-Dimethyl-3-butylpyrazine | C10H16N2

2,5-Dimethyl-3-butylpyrazine

  • Molecular FormulaC10H16N2
  • Average mass164.247 Da
  • Monoisotopic mass164.131348 Da
  • ChemSpider ID454460

More details:






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

2,5-Dimethyl-3-butylpyrazine
3-Butyl-2,5-dimethylpyrazin [German] [ACD/IUPAC Name]
3-Butyl-2,5-dimethylpyrazine [ACD/IUPAC Name]
3-Butyl-2,5-diméthylpyrazine [French] [ACD/IUPAC Name]
Pyrazine, 3-butyl-2,5-dimethyl- [ACD/Index Name]
2-Butyl-3,6-dimethylpyrazine
40790-29-2 [RN]
MFCD00055041

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1306 (estimated with error: 83) NIST Spectra mainlib_6062, replib_109584
    • Retention Index (Normal Alkane):

      1263 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 40790292; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Reichenbach, H.; Wagner-Dobler, I.; Schulz, S., Novel Pyrazines from the Myxobacterium Chondromyces crocatus and Marine Bacteria, Eur. J. Org. Chem., , 2005, 4141-4153.) NIST Spectra nist ri
      1487 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 40790292; 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):

      1263 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 5 min; CAS no: 40790292; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dickschat J.S.; Wagner-Dobler I.; Schulz S., The chafer pheromone buibuilactone and ant pyrazines are also produced by marine bacteria, J. Chem. Ecol., 31, 2005, 925-947.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 228.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 85.4±17.6 °C
Index of Refraction: 1.496
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.75
ACD/KOC (pH 5.5): 413.36
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.81
ACD/KOC (pH 7.4): 414.12
Polar Surface Area: 26 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 174.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0173  (Modified Grain method)
    Subcooled liquid VP: 0.0317 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):  160.9
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  723.88 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:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.324E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -3.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9418
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3582
   Biowin6 (MITI Non-Linear Model):   0.3257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4700
 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):  4.23 Pa (0.0317 mm Hg)
  Log Koa (Koawin est  ): 6.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-007 
       Octanol/air (Koa) model:  7.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-005 
       Mackay model           :  5.68E-005 
       Octanol/air (Koa) model:  6.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9789 E-12 cm3/molecule-sec
      Half-Life =     1.789 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511.3
      Log Koc:  2.709 

 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 = 1.653 (BCF = 44.94)
       log Kow used: 3.06 (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:               6.70  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.09  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       2.74            42.9         1000       
   Water     24.5            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.458           3.24e+003    0          
     Persistence Time: 470 hr




                    

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