ChemSpider 2D Image | 3-Pyridinethiol | C5H5NS

3-Pyridinethiol

  • Molecular FormulaC5H5NS
  • Average mass111.165 Da
  • Monoisotopic mass111.014267 Da
  • ChemSpider ID25763

More details:

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

16133-26-9 [RN]
3-Mercaptopyridine
3-Pyridinethiol [ACD/Index Name] [ACD/IUPAC Name]
3-Pyridinethiol [French] [ACD/IUPAC Name]
3-Pyridinthiol [German] [ACD/IUPAC Name]
pyridine-3-thiol
[16133-26-9] [RN]
3-Mercaptopyridine (en)
5-21-02-00091 [Beilstein]
5-Mercaptopyridine
More...

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

BRN 0105737 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 194.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.3±3.0 kJ/mol
    Flash Point: 71.1±19.8 °C
    Index of Refraction: 1.598
    Molar Refractivity: 32.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.42
    ACD/LogD (pH 7.4): -0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.32
    Polar Surface Area: 52 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 95.3±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.725  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5679
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-007  atm-m3/mole
   Group Method:   3.79E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -4.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.4482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3808
   Biowin6 (MITI Non-Linear Model):   0.3401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0954
 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):  88 Pa (0.66 mm Hg)
  Log Koa (Koawin est  ): 6.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-008 
       Octanol/air (Koa) model:  2.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-006 
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  2.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1478 E-12 cm3/molecule-sec
      Half-Life =     4.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.46
      Log Koc:  1.728 

 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 = 0.453 (BCF = 2.836)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1630  hours   (67.91 days)
    Half-Life from Model Lake : 1.787E+004  hours   (744.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.92            120          1000       
   Water     37.8            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0954          8.1e+003     0          
     Persistence Time: 831 hr

    Click to predict properties on the Chemicalize site


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