ChemSpider 2D Image | 3231 | C5H6N2S

3231

  • Molecular FormulaC5H6N2S
  • Average mass126.179 Da
  • Monoisotopic mass126.025169 Da
  • ChemSpider ID453496

More details:






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

(methylthio)pyrazine
2-(Methylsulfanyl)pyrazin [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)pyrazine [ACD/IUPAC Name]
2-(Méthylsulfanyl)pyrazine [French] [ACD/IUPAC Name]
2-(Methylthio)pyrazine
21948-70-9 [RN]
244-675-1 [EINECS]
2-Methylthio pyrazine
3231
Methyl pyrazinyl sulfide
More...

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

R1C97E3A4F [DBID]
467677_ALDRICH [DBID]
CCRIS 4693 [DBID]
FEMA 3231 [DBID]
NSC 1866 [DBID]
UNII:R1C97E3A4F [DBID]
UNII-R1C97E3A4F [DBID]
W323101_ALDRICH [DBID]
ZINC00156980 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      low melting white crystalline solid with an ethereal sulfurous odour Food and Agriculture Organization of the United Nations 2-(Methylthio)pyrazine
      Not Available Novochemy [NC-20936]
    • Safety:

      20/21/22 Novochemy [NC-20936]
      20/21/36/37/39 Novochemy [NC-20936]
      26-37 Alfa Aesar B25279
      36/37/38 Alfa Aesar B25279
      Danger Biosynth Q-100274
      GHS05; GHS07 Biosynth Q-100274
      GHS07; GHS09 Novochemy [NC-20936]
      H302; H315; H318; H335 Biosynth Q-100274
      H315-H319-H335 Alfa Aesar B25279
      H332; H403 Novochemy [NC-20936]
      P261; P280; P305+P351+P338 Biosynth Q-100274
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25279
      P332+P313; P305+P351+P338 Novochemy [NC-20936]
      R22 Novochemy [NC-20936]
      Warning Alfa Aesar B25279
      Warning Novochemy [NC-20936]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25279
  • Gas Chromatography
    • Retention Index (Kovats):

      1032 (estimated with error: 89) NIST Spectra mainlib_136766
    • Retention Index (Normal Alkane):

      1076 (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: 21948709; 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: 21948709; 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
      1600 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 21948709; 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: 1.2±0.1 g/cm3
Boiling Point: 221.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 87.6±21.8 °C
Index of Refraction: 1.575
Molar Refractivity: 35.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 89.70
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 89.70
Polar Surface Area: 51 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 105.9±5.0 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) =  1.08
    Log Kow (Exper. database match) =  1.17
       Exper. Ref:  Yamagami,C et al. (1990a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.211  (Modified Grain method)
    Subcooled liquid VP: 0.236 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):  9533
       log Kow used: 1.17 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.675E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (exp database)
  Log Kaw used:  -3.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3618
   Biowin6 (MITI Non-Linear Model):   0.3236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  31.5 Pa (0.236 mm Hg)
  Log Koa (Koawin est  ): 5.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-008 
       Octanol/air (Koa) model:  2.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-006 
       Mackay model           :  7.63E-006 
       Octanol/air (Koa) model:  2.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5436 E-12 cm3/molecule-sec
      Half-Life =     4.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.13
      Log Koc:  1.749 

 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 = 0.201 (BCF = 1.588)
       log Kow used: 1.17 (expkow database)

 Volatilization from Water:
    Henry LC:  3.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      199.8  hours   (8.327 days)
    Half-Life from Model Lake :       2274  hours   (94.76 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.24            101          1000       
   Water     40.5            360          1000       
   Soil      54.2            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 386 hr




                    

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