ChemSpider 2D Image | 3302 | C5H6N2O

3302

  • Molecular FormulaC5H6N2O
  • Average mass110.114 Da
  • Monoisotopic mass110.048012 Da
  • ChemSpider ID17443

More details:






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

221-579-8 [EINECS]
2-Methoxypyrazin [German] [ACD/IUPAC Name]
2-Methoxypyrazine [ACD/IUPAC Name]
2-Méthoxypyrazine [French] [ACD/IUPAC Name]
3149-28-8 [RN]
3302
Pyrazine, 2-methoxy- [ACD/Index Name]
[3149-28-8]
2149-28-8 [RN]
2-Methoxy Pyrazine
More...

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

MFCD00006126 [DBID]
RYD35T7F4T [DBID]
291420_ALDRICH [DBID]
AIDS081852 [DBID]
AIDS-081852 [DBID]
CCRIS 4693 [DBID]
FEMA No. 3302 [DBID]
UNII:RYD35T7F4T [DBID]
UNII-RYD35T7F4T [DBID]
W330205_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid with a nutty, cocoa-like odour Food and Agriculture Organization of the United Nations Methoxypyrazine
      Not Available Novochemy [NC-30535]
    • Safety:

      10-36/37/38 Alfa Aesar A10297
      20/21/22 Novochemy [NC-30535]
      20/21/36/37/39 Novochemy [NC-30535]
      23-26-37 Alfa Aesar A10297
      3 Alfa Aesar A10297
      Danger Biosynth Q-200302
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A10297
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A10297
      GHS02; GHS05; GHS07 Biosynth Q-200302
      GHS07; GHS09 Novochemy [NC-30535]
      H226; H302; H315; H318; H335 Biosynth Q-200302
      H226-H315-H319-H335 Alfa Aesar A10297
      H332; H403 Novochemy [NC-30535]
      IRRITANT Matrix Scientific 069618
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A10297
      P261; P280; P305+P351+P338 Biosynth Q-200302
      P309+P311; P211; P242 Novochemy [NC-30535]
      R52/53 Novochemy [NC-30535]
      Warning Alfa Aesar A10297
      Warning Novochemy [NC-30535]
  • Gas Chromatography
    • Retention Index (Kovats):

      857 (estimated with error: 89) NIST Spectra mainlib_118573, replib_160562, replib_109732
    • Retention Index (Normal Alkane):

      877 (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: 3149288; 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: 3149288; 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: 3149288; 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
      904 (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: 3149288; 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
      1306 (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: 3149288; 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: 3149288; 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: 153.6±0.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 45.6±0.0 °C
Index of Refraction: 1.495
Molar Refractivity: 29.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 89.67
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 89.68
Polar Surface Area: 35 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 99.9±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) =  0.92
    Log Kow (Exper. database match) =  0.73
       Exper. Ref:  Yamagami,C et al. (1990a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  61 @ 29 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.587e+004
       log Kow used: 0.73 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5137e+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 :   1.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.961E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (exp database)
  Log Kaw used:  -4.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8270
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6048
   Biowin6 (MITI Non-Linear Model):   0.7406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  195 Pa (1.46 mm Hg)
  Log Koa (Koawin est  ): 4.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-008 
       Octanol/air (Koa) model:  2.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-007 
       Mackay model           :  1.23E-006 
       Octanol/air (Koa) model:  1.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3662 E-12 cm3/molecule-sec
      Half-Life =     3.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.77
      Log Koc:  1.106 

 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: 0.73 (expkow database)

 Volatilization from Water:
    Henry LC:  1.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      392.4  hours   (16.35 days)
    Half-Life from Model Lake :       4369  hours   (182 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.54            76.2         1000       
   Water     43.4            360          1000       
   Soil      52              720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 379 hr




                    

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