ChemSpider 2D Image | 4-Mercapto-2-pyridinecarboxylic acid | C6H5NO2S

4-Mercapto-2-pyridinecarboxylic acid

  • Molecular FormulaC6H5NO2S
  • Average mass155.174 Da
  • Monoisotopic mass155.004105 Da
  • ChemSpider ID8053116

More details:

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

18103-74-7 [RN]
2-Pyridinecarboxylic acid, 1,4-dihydro-4-thioxo- [ACD/Index Name]
4-Mercapto-2-pyridinecarboxylic acid
4-Mercaptopyridine-2-carboxylic acid
4-Thioxo-1,4-dihydro-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
4-Thioxo-1,4-dihydro-2-pyridinecarboxylic acid [ACD/IUPAC Name]
Acide 4-thioxo-1,4-dihydro-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
2-PYRIDINECARBOXYLIC ACID 1,4-DIHYDRO-4-THIOXO-
2-Pyridinecarboxylic acid, 1,4-dihydro-4-thioxo- (9CI)
2-PYRIDINECARBOXYLICACID, 1,4-DIHYDRO-4-THIOXO-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 269.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 55.9±6.0 kJ/mol
Flash Point: 116.8±30.1 °C
Index of Refraction: 1.694
Molar Refractivity: 39.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 81 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 79.3±5.0 dyne/cm
Molar Volume: 103.6±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) =  -2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  1.717e+005
       log Kow used: -2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54221 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.87  (KowWin est)
  Log Kaw used:  -6.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9002
   Biowin2 (Non-Linear Model)     :   0.9281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2453  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.2653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9796
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 4.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  3.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  2.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6090 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.929E+005  hours   (1.22E+004 days)
    Half-Life from Model Lake : 3.195E+006  hours   (1.331E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0962          2.16         1000       
   Water     41.8            360          1000       
   Soil      58.1            720          1000       
   Sediment  0.0764          3.24e+003    0          
     Persistence Time: 476 hr

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