ChemSpider 2D Image | 3,6-dimethylpyrazine-2-thiol | C6H8N2S

3,6-dimethylpyrazine-2-thiol

  • Molecular FormulaC6H8N2S
  • Average mass140.206 Da
  • Monoisotopic mass140.040817 Da
  • ChemSpider ID2300302

More details:






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

2(1H)-Pyrazinethione, 3,6-dimethyl- [ACD/Index Name]
3,6-Dimethyl-2(1H)-pyrazinethione [ACD/IUPAC Name]
3,6-Diméthyl-2(1H)-pyrazinethione [French] [ACD/IUPAC Name]
3,6-Dimethyl-2(1H)-pyrazinthion [German] [ACD/IUPAC Name]
3,6-dimethylpyrazine-2-thiol
5788-49-8 [RN]
Pyrazinethiol, 3,6-dimethyl-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 212.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 82.5±22.6 °C
Index of Refraction: 1.615
Molar Refractivity: 40.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.38
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 55.39
Polar Surface Area: 56 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 116.7±7.0 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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000492  (Modified Grain method)
    Subcooled liquid VP: 0.00212 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):  5585
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3526.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8909
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8351  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4287
   Biowin6 (MITI Non-Linear Model):   0.3616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0355
 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):  0.283 Pa (0.00212 mm Hg)
  Log Koa (Koawin est  ): 5.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  6.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000383 
       Mackay model           :  0.000848 
       Octanol/air (Koa) model:  4.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5873 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.8
      Log Koc:  1.631 

 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 = 0.359 (BCF = 2.288)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        295  hours   (12.29 days)
    Half-Life from Model Lake :       3317  hours   (138.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.332           2.44         1000       
   Water     40.3            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0904          3.24e+003    0          
     Persistence Time: 367 hr




                    

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