ChemSpider 2D Image | 2,6-Pyridinedicarbothioic acid | C7H5NO2S2

2,6-Pyridinedicarbothioic acid

  • Molecular FormulaC7H5NO2S2
  • Average mass199.250 Da
  • Monoisotopic mass198.976166 Da
  • ChemSpider ID8389947

More details:






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

2,6-Pyridindicarbothio-S-säure [German] [ACD/IUPAC Name]
2,6-Pyridinedicarbothioic acid [ACD/Index Name] [Wiki]
2,6-Pyridinedicarbothioic O-acid [ACD/IUPAC Name]
S-Acide de 2,6-pyridinedicarbothioïque [French] [ACD/IUPAC Name]
2,6-Pyridinedicarbothioic acid (9CI)
2,6-Pyridinedicarbothioicacid
69945-42-2 [RN]
pyridine-2,6-bis(carbothioic O,O-acid)

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

Density: 1.6±0.1 g/cm3
Boiling Point: 470.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 238.3±31.5 °C
Index of Refraction: 1.799
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 120.0±3.0 dyne/cm
Molar Volume: 123.5±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000218 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):  1.105e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.805E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -7.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4981
   Biowin2 (Non-Linear Model)     :   0.1887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1106
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  0.0291 Pa (0.000218 mm Hg)
  Log Koa (Koawin est  ): 8.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  7.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00371 
       Mackay model           :  0.00819 
       Octanol/air (Koa) model:  0.00584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1075 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.07
      Log Koc:  1.206 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+006  hours   (8.399E+004 days)
    Half-Life from Model Lake : 2.199E+007  hours   (9.162E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00549         10.6         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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