ChemSpider 2D Image | 2-(allylthio)pyrazine | C7H8N2S

2-(allylthio)pyrazine

  • Molecular FormulaC7H8N2S
  • Average mass152.217 Da
  • Monoisotopic mass152.040817 Da
  • ChemSpider ID2291535

More details:






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

164352-89-0 [RN]
2-(2-Propen-1-ylthio)pyrazine
2-(Allylsulfanyl)pyrazin [German] [ACD/IUPAC Name]
2-(Allylsulfanyl)pyrazine [ACD/IUPAC Name]
2-(Allylsulfanyl)pyrazine [French] [ACD/IUPAC Name]
2-(allylthio)pyrazine
2-(prop-2-en-1-ylsulfanyl)pyrazine
Pyrazine, 2-(2-propen-1-ylthio)- [ACD/Index Name]
MFCD03700739
pyrazine, 2-(allylthio)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 238.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 97.8±24.6 °C
Index of Refraction: 1.569
Molar Refractivity: 44.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.98
ACD/KOC (pH 5.5): 264.22
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.98
ACD/KOC (pH 7.4): 264.22
Polar Surface Area: 51 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 134.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.022  (Modified Grain method)
    Subcooled liquid VP: 0.0383 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):  1673
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -3.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3519
   Biowin6 (MITI Non-Linear Model):   0.2703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3552
 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):  5.11 Pa (0.0383 mm Hg)
  Log Koa (Koawin est  ): 5.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-007 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-005 
       Mackay model           :  4.7E-005 
       Octanol/air (Koa) model:  9.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0680 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.9
      Log Koc:  2.281 

 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 = 0.785 (BCF = 6.092)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      167.3  hours   (6.972 days)
    Half-Life from Model Lake :       1929  hours   (80.36 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.643           5.55         1000       
   Water     32.7            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 406 hr




                    

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