ChemSpider 2D Image | 6-Mercaptonicotinic acid | C6H5NO2S

6-Mercaptonicotinic acid

  • Molecular FormulaC6H5NO2S
  • Average mass155.174 Da
  • Monoisotopic mass155.004105 Da
  • ChemSpider ID715895

More details:

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

17624-07-6 [RN]
241-599-0 [EINECS]
3-Pyridinecarboxylic acid, 1,6-dihydro-6-thioxo- [ACD/Index Name]
6-mercapto-3-pyridinecarboxylic acid
6-Mercaptonicotinic acid
6-Mercaptopyridine-3-carboxylic acid
6-Thioxo-1,6-dihydro-3-pyridincarbonsäure [German] [ACD/IUPAC Name]
6-Thioxo-1,6-dihydro-3-pyridinecarboxylic acid [ACD/IUPAC Name]
6-Thioxo-1,6-dihydropyridine-3-carboxylic acid
92823-43-3 [RN]
More...

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

406902_ALDRICH [DBID]
AJ-333/25022012 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 355.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 168.8±23.7 °C
Index of Refraction: 1.653
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 107.8±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-006  (Modified Grain method)
    Subcooled liquid VP: 9.04E-005 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):  5.958e+005
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0495e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -8.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9565
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1667  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5769
   Biowin6 (MITI Non-Linear Model):   0.5379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2344
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0121 Pa (9.04E-005 mm Hg)
  Log Koa (Koawin est  ): 8.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  2.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00891 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4200 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0142 (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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+007  hours   (5.294E+005 days)
    Half-Life from Model Lake : 1.386E+008  hours   (5.775E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00136         2.31         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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