ChemSpider 2D Image | 3569 | C7H10N2O

3569

  • Molecular FormulaC7H10N2O
  • Average mass138.167 Da
  • Monoisotopic mass138.079315 Da
  • ChemSpider ID109585

More details:






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

251-184-6 [EINECS]
265-794-5 [EINECS]
2-Ethoxy-3(5 or 6)-methylpyrazine
2-Ethoxy-3-methylpyrazin [German] [ACD/IUPAC Name]
2-Ethoxy-3-methylpyrazine [ACD/IUPAC Name]
2-Éthoxy-3-méthylpyrazine [French] [ACD/IUPAC Name]
2-Ethoxyl-3-methylpyrazine
2-Methyl-3(5 or 6)-ethoxypyrazine
2-methyl-3-ethoxypyrazine
32737-14-7 [RN]
More...

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

P35895BBAF [DBID]
CCRIS 4693 [DBID]
FEMA No. 3569 [DBID]
UNII:P35895BBAF [DBID]
UNII-P35895BBAF [DBID]
W356905_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35927]
    • Safety:

      20/21/22 Novochemy [NC-35927]
      20/21/36/37/39 Novochemy [NC-35927]
      GHS07 Biosynth Q-100402
      GHS07; GHS09 Novochemy [NC-35927]
      H315; H319; H335 Biosynth Q-100402
      H332; H403 Novochemy [NC-35927]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-35927]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100402
      R52/53 Novochemy [NC-35927]
      TBC SynQuest 4H56-1-0JD
      Warning Biosynth Q-100402
      Warning Novochemy [NC-35927]
  • Gas Chromatography
    • Retention Index (Kovats):

      1070 (estimated with error: 89) NIST Spectra mainlib_135936
    • Retention Index (Normal Alkane):

      1029 (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: 32737147; 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: 32737147; 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: 32737147; 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
      1400 (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: 32737147; 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.) NIST Spectra nist ri
      1385 (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: 32737147; 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: 32737147; 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: 32737147; 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: 181.3±35.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.493
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.50
ACD/KOC (pH 5.5): 212.19
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.50
ACD/KOC (pH 7.4): 212.20
Polar Surface Area: 35 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 132.7±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) =  1.95
    Log Kow (Exper. database match) =  1.82
       Exper. Ref:  Yamagami,C et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.174  (Modified Grain method)
    Subcooled liquid VP: 0.199 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):  2378
       log Kow used: 1.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (exp database)
  Log Kaw used:  -4.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6040
   Biowin6 (MITI Non-Linear Model):   0.7018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3979
 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):  26.5 Pa (0.199 mm Hg)
  Log Koa (Koawin est  ): 5.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-007 
       Octanol/air (Koa) model:  1.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-006 
       Mackay model           :  9.05E-006 
       Octanol/air (Koa) model:  1.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4189 E-12 cm3/molecule-sec
      Half-Life =     1.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.93
      Log Koc:  1.590 

 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 = 0.701 (BCF = 5.028)
       log Kow used: 1.82 (expkow database)

 Volatilization from Water:
    Henry LC:  2.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      299.1  hours   (12.46 days)
    Half-Life from Model Lake :       3362  hours   (140.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            27.3         1000       
   Water     33.4            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0989          3.24e+003    0          
     Persistence Time: 416 hr




                    

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