ChemSpider 2D Image | Pyrithione | C5H5NOS

Pyrithione

  • Molecular FormulaC5H5NOS
  • Average mass127.164 Da
  • Monoisotopic mass127.009186 Da
  • ChemSpider ID10446934

More details:



Featured data source



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

Pyrithione [REDIRECT]
1121-31-9 [RN]
1-Oxyde de -2-pyridinethiol [French] [ACD/IUPAC Name]
214-329-4 [EINECS]
2-mercaptopyridine 1-oxide
2-mercaptopyridine n-oxide
2-mercaptopyridine-N-oxide
2-Pyridinethiol 1-oxide [ACD/IUPAC Name]
2-Pyridinethiol, 1-oxide [ACD/Index Name]
2-Pyridinthiol-1-oxid [German] [ACD/IUPAC Name]
More...

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

6GK82EC25D [DBID]
188549_ALDRICH [DBID]
UNII:6GK82EC25D [DBID]
UNII-6GK82EC25D [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      off-white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-QAL LD50 178 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A14152
      26-36/37-60 Alfa Aesar A14152
      H302-H315-H319-H335 Alfa Aesar A14152
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14152
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14152

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

Density: 1.3±0.1 g/cm3
Boiling Point: 350.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 165.6±20.4 °C
Index of Refraction: 1.614
Molar Refractivity: 35.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.61
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 100.9±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    Subcooled liquid VP: 0.0175 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):  1.266e+004
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6413.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9159  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.3332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  2.33 Pa (0.0175 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2878 E-12 cm3/molecule-sec
      Half-Life =     4.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.38
      Log Koc:  1.946 

 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 = 0.083 (BCF = 1.21)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       4651  hours   (193.8 days)
    Half-Life from Model Lake : 5.084E+004  hours   (2118 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            112          1000       
   Water     37.3            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.075           3.24e+003    0          
     Persistence Time: 497 hr




                    

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