ChemSpider 2D Image | 2-((methylthio)methyl)pyrazine | C6H8N2S

2-((methylthio)methyl)pyrazine

  • Molecular FormulaC6H8N2S
  • Average mass140.206 Da
  • Monoisotopic mass140.040817 Da
  • ChemSpider ID91190

More details:

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

2-((methylthio)methyl)pyrazine
2-[(Methylsulfanyl)methyl]pyrazin [German] [ACD/IUPAC Name]
2-[(Methylsulfanyl)methyl]pyrazine [ACD/IUPAC Name]
2-[(Méthylsulfanyl)méthyl]pyrazine [French] [ACD/IUPAC Name]
2-[(Methylthio)methyl]pyrazine
59021-03-3 [RN]
Pyrazine, 2-[(methylthio)methyl]- [ACD/Index Name]
((Methylthio)methyl)pyrazine
(METHYLTHIO)METHYL]-PYRAZINE
2-Methylthio-3 (or 5 or 6)-Methylpyrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0774815 [DBID]
FEMA 3231 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 221.3±25.0 °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±23.2 °C
Index of Refraction: 1.565
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.76
ACD/KOC (pH 5.5): 71.93
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 71.94
Polar Surface Area: 51 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 122.7±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.064  (Modified Grain method)
    Subcooled liquid VP: 0.0905 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):  2.703e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.368E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8893  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2644
   Biowin6 (MITI Non-Linear Model):   0.2198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4629
 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):  12.1 Pa (0.0905 mm Hg)
  Log Koa (Koawin est  ): 6.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  6.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.98E-006 
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  5.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6175 E-12 cm3/molecule-sec
      Half-Life =     1.007 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.5
      Log Koc:  2.015 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.015E+004  hours   (839.7 days)
    Half-Life from Model Lake :   2.2E+005  hours   (9165 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.613           24.2         1000       
   Water     39.2            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0742          3.24e+003    0          
     Persistence Time: 510 hr

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