ChemSpider 2D Image | 3327 | C8H10N2O

3327

  • Molecular FormulaC8H10N2O
  • Average mass150.178 Da
  • Monoisotopic mass150.079315 Da
  • ChemSpider ID94540

More details:






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

1-(3,5-Dimethyl-2-pyrazinyl)ethanon [German] [ACD/IUPAC Name]
1-(3,5-Dimethyl-2-pyrazinyl)ethanone [ACD/IUPAC Name]
1-(3,5-Diméthyl-2-pyrazinyl)éthanone [French] [ACD/IUPAC Name]
1-(3,5-Dimethylpyrazin-2-yl)ethanone
259-076-0 [EINECS]
2-Acetyl-3,5-dimethylpyrazine
3327
54300-08-2 [RN]
Ethanone, 1-(3,5-dimethyl-2-pyrazinyl)- [ACD/Index Name]
Ethanone, 1-(3,5-dimethylpyrazinyl)-
More...

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

RES1FSY5Z7 [DBID]
CCRIS 4693 [DBID]
UNII:RES1FSY5Z7 [DBID]
UNII-RES1FSY5Z7 [DBID]
W332704_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13609]
    • Safety:

      20/21/22 Novochemy [NC-13609]
      20/21/36/37/39 Novochemy [NC-13609]
      GHS07 Biosynth W-105645
      GHS07; GHS09 Novochemy [NC-13609]
      H304; H332 Novochemy [NC-13609]
      H315; H319; H335 Biosynth W-105645
      P261; P305+P351+P338 Biosynth W-105645
      P309+P311; P211; P242 Novochemy [NC-13609]
      R22 Novochemy [NC-13609]
      Warning Biosynth W-105645
      Warning Novochemy [NC-13609]
  • Gas Chromatography
    • Retention Index (Kovats):

      1243 (estimated with error: 89) NIST Spectra mainlib_109592
    • Retention Index (Normal Alkane):

      1153 (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: 54300082; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Enomoto, N., Calculation of retention indices of pyrazines on the basis of molecular structure, J. Chromatogr., 324, 1985, 428-430., 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: 54300082; 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
      1174 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(2min) =>2C/min =>140C =>10C/min =>280C (10min); CAS no: 54300082; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Characterization of Pyrazines in Some Chinese Liquors; Their Approximate Concentrations, W. Fan; Y. Xu; Y. Zhang, J. Agric. Food Chem., 55, 2007, 9956-9962.) NIST Spectra nist ri
      1654 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 230 C; End time: 15 min; CAS no: 54300082; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Characterization of Pyrazines in Some Chinese Liquors; Their Approximate Concentrations, W. Fan; Y. Xu; Y. Zhang, J. Agric. Food Chem., 55, 2007, 9956-9962.) NIST Spectra nist ri
      1629 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 54300082; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Mihara, S.; Enomoto, N., Calculation of retention indices of pyrazines on the basis of molecular structure, J. Chromatogr., 324, 1985, 428-430., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 54300082; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 238.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.514
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 58.68
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 58.69
Polar Surface Area: 43 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 140.0±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0156  (Modified Grain method)
    Subcooled liquid VP: 0.0331 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):  1.855e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7052e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -6.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7922
   Biowin2 (Non-Linear Model)     :   0.8288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4746
   Biowin6 (MITI Non-Linear Model):   0.4446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4744
 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):  4.41 Pa (0.0331 mm Hg)
  Log Koa (Koawin est  ): 7.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-007 
       Octanol/air (Koa) model:  4.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-005 
       Mackay model           :  5.44E-005 
       Octanol/air (Koa) model:  0.00039 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8029 E-12 cm3/molecule-sec
      Half-Life =     5.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.41
      Log Koc:  1.127 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+005  hours   (4621 days)
    Half-Life from Model Lake :  1.21E+006  hours   (5.041E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0861          142          1000       
   Water     43.3            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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