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ChemSpider 2D Image | 2-Toluenesulfonic acid | C7H8O3S

2-Toluenesulfonic acid

  • Molecular FormulaC7H8O3S
  • Average mass172.202 Da
  • Monoisotopic mass172.019409 Da
  • ChemSpider ID6659

More details:






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

2-Toluenesulfonic acid
201-809-3 [EINECS]
2-Methylbenzenesulfonic acid [ACD/IUPAC Name]
2-Methylbenzolsulfonsäure [German] [ACD/IUPAC Name]
4ZHF5BMF7N
88-20-0 [RN]
Acide 2-méthylbenzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 2-methyl- [ACD/Index Name]
Benzenesulfonic acid, methyl-
Methylbenzenesulfonic acid
More...

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

NCIOpen2_001232 [DBID]
NSC87381 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 41.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 128.5±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-006  (Modified Grain method)
    MP  (exp database):  67.5 deg C
    BP  (exp database):  128.8 @ 25 mm Hg deg C
    Subcooled liquid VP: 1.74E-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):  2.023e+005
       log Kow used: -0.62 (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 :   2.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.751E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -6.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4965
   Biowin2 (Non-Linear Model)     :   0.5280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8860  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2963
   Biowin6 (MITI Non-Linear Model):   0.2729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2942
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 6.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  5.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  4.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3643 E-12 cm3/molecule-sec
      Half-Life =     7.840 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0692 (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: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.764E+005  hours   (1.152E+004 days)
    Half-Life from Model Lake : 3.015E+006  hours   (1.256E+005 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       0.0665          188          1000       
   Water     38.9            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr




                    

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