ChemSpider 2D Image | Pyridine-3-sulfonic acid | C5H5NO3S

Pyridine-3-sulfonic acid

  • Molecular FormulaC5H5NO3S
  • Average mass159.163 Da
  • Monoisotopic mass158.999008 Da
  • ChemSpider ID62675

More details:

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

211-265-9 [EINECS]
3-Pyridinesulfonic acid [ACD/Index Name]
3-Pyridinsulfonsäure [German] [ACD/IUPAC Name]
636-73-7 [RN]
Acide 3-pyridinesulfonique [French] [ACD/IUPAC Name]
Acide pyridine-3-sulfonique [French] [ACD/IUPAC Name]
Pyridine-3-sulfonic acid [ACD/IUPAC Name]
Pyridine-3-sulphonic acid [ACD/IUPAC Name]
T6NJ CSWQ [WLN]
[636-73-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

120822 [Beilstein] [DBID]
82820_FLUKA [DBID]
AC-907/25014067 [DBID]
AI3-52418 [DBID]
AIDS167203 [DBID]
AIDS-167203 [DBID]
BRN 0120822 [DBID]
CCRIS 4693 [DBID]
NSC1578 [DBID]
NSC246058 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 34.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -4.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 105.4±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) =  -2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-009  (Modified Grain method)
    MP  (exp database):  357 dec deg C
    Subcooled liquid VP: 2.71E-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):  1e+006
       log Kow used: -2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   3.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.921E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.35  (KowWin est)
  Log Kaw used:  -9.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2934
   Biowin2 (Non-Linear Model)     :   0.1281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7755  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2601
   Biowin6 (MITI Non-Linear Model):   0.2026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7186
 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):  0.00361 Pa (2.71E-005 mm Hg)
  Log Koa (Koawin est  ): 7.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00083 
       Octanol/air (Koa) model:  8.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0291 
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  0.000651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2191 E-12 cm3/molecule-sec
      Half-Life =    48.817 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.81
      Log Koc:  1.072 

 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: -2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+008  hours   (9.355E+006 days)
    Half-Life from Model Lake : 2.449E+009  hours   (1.02E+008 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       0.00288         1.17e+003    1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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