ChemSpider 2D Image | 3-Methyl-4-pyridinesulfonic acid | C6H7NO3S

3-Methyl-4-pyridinesulfonic acid

  • Molecular FormulaC6H7NO3S
  • Average mass173.190 Da
  • Monoisotopic mass173.014664 Da
  • ChemSpider ID2043611

More details:

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

14045-23-9 [RN]
3-Methyl-4-pyridinesulfonic acid [ACD/IUPAC Name]
3-Methyl-4-pyridinsulfonsäure [German] [ACD/IUPAC Name]
3-Methylpyridine-4-sulfonic acid
4-Pyridinesulfonic acid, 3-methyl- [ACD/Index Name]
Acide 3-méthyl-4-pyridinesulfonique [French] [ACD/IUPAC Name]
MFCD04114234 [MDL number]
[14045-23-9] [RN]
3-Methylpyridine-4-sulfonicacid
3-METHYPYRIDINE-4-SULFONIC ACID

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-08961]

    • Safety:

      20/21/22 Novochemy [NC-08961]
      20/21/36/37/39 Novochemy [NC-08961]
      GHS07; GHS09 Novochemy [NC-08961]
      H332; H403 Novochemy [NC-08961]
      P309+P311; P211; P242 Novochemy [NC-08961]
      R52/53 Novochemy [NC-08961]
      Warning Novochemy [NC-08961]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 39.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -4.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 121.7±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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-006  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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: -1.81 (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 :   3.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.601E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -9.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3414
   Biowin2 (Non-Linear Model)     :   0.1766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2517
   Biowin6 (MITI Non-Linear Model):   0.1696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4423
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 8.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4825 E-12 cm3/molecule-sec
      Half-Life =    22.167 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.52
      Log Koc:  1.291 

 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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.123E+008  hours   (8.844E+006 days)
    Half-Life from Model Lake : 2.316E+009  hours   (9.648E+007 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       5.47e-005       532          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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