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ChemSpider 2D Image | 4633 | C8H12N2O

4633

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID454204

More details:






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

2-Ethoxy-3-ethylpyrazin [German] [ACD/IUPAC Name]
2-Ethoxy-3-ethylpyrazine [ACD/IUPAC Name]
2-Éthoxy-3-éthylpyrazine [French] [ACD/IUPAC Name]
35243-43-7 [RN]
4633
MFCD00038026 [MDL number]
Pyrazine, 2-ethoxy-3-ethyl- [ACD/Index Name]
T6N DNJ BO2 C2 [WLN]
[35243-43-7]
2-ethoxy-3-ethyl pyrazine
More...

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

147QYV8K8V [DBID]
CCRIS 4693 [DBID]
UNII:147QYV8K8V [DBID]
UNII-147QYV8K8V [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36178]
    • Safety:

      20/21/22 Novochemy [NC-36178]
      20/21/36/37/39 Novochemy [NC-36178]
      GHS07; GHS09 Novochemy [NC-36178]
      H332; H403 Novochemy [NC-36178]
      P309+P311; P211; P242 Novochemy [NC-36178]
      R52/53 Novochemy [NC-36178]
      Warning Novochemy [NC-36178]
  • Gas Chromatography
    • Retention Index (Kovats):

      1169 (estimated with error: 89) NIST Spectra mainlib_109738
    • Retention Index (Normal Alkane):

      1101 (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: 35243437; 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: 35243437; 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., 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: 35243437; Active phase: OV-101; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Structure-odor relationships for disubstituted pyrazines, J. Agric. Food Chem., 36(6), 1988, 1242-1247.) NIST Spectra nist ri
      1127 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (5min) => 10C/min => 80C => 20C/min => 230C (5min); CAS no: 35243437; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hartmann, P.J.; McNair, H.M.; Zoecklein, B.W., Measurement of 3-alkyl-2-methoxypyrazine by headspace solid-phase microextraction in spiked model wines, Am. J. Enol. Vitic, 53(4), 2002, 285-288., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)=> 20C/min => 80C => 25C/min => 250C (3 min); CAS no: 35243437; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hartmann, P.J., The effect of wine matrix ingredients on 3-alkyl-2-methoxypyrazines measurements by headspace solid-phase microextraction (HS-SPME), Master's Thesis, Virginia Tech., Blacksburg, Va., 2003, 30.) NIST Spectra nist ri
      1439 (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: 35243437; 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 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: 35243437; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Mihara, S.; Masuda, H., Structure-odor relationships for disubstituted pyrazines, J. Agric. Food Chem., 36(6), 1988, 1242-1247., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 35243437; 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: 1.0±0.1 g/cm3
Boiling Point: 196.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 69.8±14.9 °C
Index of Refraction: 1.492
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.79
ACD/KOC (pH 5.5): 326.20
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.79
ACD/KOC (pH 7.4): 326.22
Polar Surface Area: 35 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 149.2±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.053  (Modified Grain method)
    Subcooled liquid VP: 0.0769 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):  604.6
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -3.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4656
   Biowin6 (MITI Non-Linear Model):   0.5097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5683
 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):  10.3 Pa (0.0769 mm Hg)
  Log Koa (Koawin est  ): 6.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-007 
       Octanol/air (Koa) model:  5.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  4.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3650 E-12 cm3/molecule-sec
      Half-Life =     1.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.22
      Log Koc:  1.876 

 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 = 1.183 (BCF = 15.26)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      237.3  hours   (9.888 days)
    Half-Life from Model Lake :       2692  hours   (112.2 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.967           24.8         1000       
   Water     23.6            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 930 hr




                    

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