ChemSpider 2D Image | 3183 | C6H8N2O

3183

  • Molecular FormulaC6H8N2O
  • Average mass124.141 Da
  • Monoisotopic mass124.063660 Da
  • ChemSpider ID16906

More details:






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

220-651-6 [EINECS]
2847-30-5 [RN]
2-Methoxy-3-methylpyrazin [German] [ACD/IUPAC Name]
2-Methoxy-3-methylpyrazine [ACD/IUPAC Name]
2-Méthoxy-3-méthylpyrazine [French] [ACD/IUPAC Name]
2-Methoxyl-3-methylpyrazine
2-Methyl-3-methoxypyrazine
3183
MFCD00006127 [MDL number]
Pyrazine, 2-methoxy-3-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04O7CN9Q85 [DBID]
297941_ALDRICH [DBID]
FEMA No. 3183 [DBID]
UNII:04O7CN9Q85 [DBID]
UNII-04O7CN9Q85 [DBID]
W318302_ALDRICH [DBID]
ZINC00405269 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-22-36/38 Alfa Aesar L08067
      26-36/37 Alfa Aesar L08067
      3 Alfa Aesar L08067
      Danger Biosynth Q-100359
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L08067
      GHS02; GHS05; GHS07 Biosynth Q-100359
      H226; H302; H315; H318; H335 Biosynth Q-100359
      H226-H302-H315-H319 Alfa Aesar L08067
      HARMFUL / IRRITANT Alfa Aesar L08067
      P210-P280-P303+P361+P353-P305+P351+P338-P403+P235-P501a Alfa Aesar L08067
      P261; P280; P305+P351+P338 Biosynth Q-100359
      TBC SynQuest 4H56-1-888
      Warning Alfa Aesar L08067
  • Gas Chromatography
    • Retention Index (Kovats):

      970 (estimated with error: 89) NIST Spectra mainlib_160563, replib_108601, replib_99180, replib_2391, replib_20594
    • Retention Index (Normal Alkane):

      954 (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: 2847305; 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: 2847305; 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: 2847305; 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
      1339 (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: 2847305; 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: 2847305; 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: 2847305; 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: 159.3±35.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 55.6±0.0 °C
Index of Refraction: 1.496
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 143.88
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.26
ACD/KOC (pH 7.4): 143.89
Polar Surface Area: 35 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 116.2±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) =  1.46
    Log Kow (Exper. database match) =  1.24
       Exper. Ref:  Yamagami,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.584  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8457
       log Kow used: 1.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1816e+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 :   1.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (exp database)
  Log Kaw used:  -4.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8750
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5964
   Biowin6 (MITI Non-Linear Model):   0.6966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3719
 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):  70.9 Pa (0.532 mm Hg)
  Log Koa (Koawin est  ): 5.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-008 
       Octanol/air (Koa) model:  6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-006 
       Mackay model           :  3.38E-006 
       Octanol/air (Koa) model:  4.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0751 E-12 cm3/molecule-sec
      Half-Life =     2.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.11
      Log Koc:  1.324 

 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 = 0.255 (BCF = 1.798)
       log Kow used: 1.24 (expkow database)

 Volatilization from Water:
    Henry LC:  1.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        376  hours   (15.67 days)
    Half-Life from Model Lake :       4196  hours   (174.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4               63           1000       
   Water     39.8            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 393 hr




                    

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