ChemSpider 2D Image | 4-phenolsulfonic acid | C6H6O4S

4-phenolsulfonic acid

  • Molecular FormulaC6H6O4S
  • Average mass174.174 Da
  • Monoisotopic mass173.998672 Da
  • ChemSpider ID4601

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4-phenolsulfonic acid
Hydroxybenzenesulphonic acid
202-691-6 [EINECS]
4-Hydroxybenzenesulfonic acid [ACD/IUPAC Name]
4-hydroxybenzenesulphonic acid
4-Hydroxybenzolsulfonsäure [German] [ACD/IUPAC Name]
4-Hydroxyphenylsulfonic acid
98-67-9 [RN]
Acide 4-hydroxybenzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-hydroxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

171506_ALDRICH [DBID]
77670_FLUKA [DBID]
BRN 1869034 [DBID]
C12849 [DBID]
CCRIS 4693 [DBID]
D01403 [DBID]
HSDB 5319 [DBID]
NSC 227908 [DBID]
NSC121607 [DBID]
NSC147483 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-40387]
    • Safety:

      20/21/22 Novochemy [NC-40387]
      20/21/36/37/39 Novochemy [NC-40387]
      20-26-36/37/39-45-60 Alfa Aesar H59917
      26-36/37/39-45-60 Alfa Aesar H59917
      34 Alfa Aesar H59917
      8 Alfa Aesar H59917
      Danger Alfa Aesar H59917
      Danger Biosynth W-100070
      GHS05 Biosynth W-100070
      GHS07; GHS09 Novochemy [NC-40387]
      H314 Alfa Aesar H59917
      H314 Biosynth W-100070
      H332; H403 Novochemy [NC-40387]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H59917
      P280; P305+P351+P338; P310 Biosynth W-100070
      P309+P311; P211; P242 Novochemy [NC-40387]
      R52/53 Novochemy [NC-40387]
      Warning Novochemy [NC-40387]
    • Chemical Class:

      An arenesulfonic acid that is phenol substituted by a sulfo group at C-4. ChEBI CHEBI:32354
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 38.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -4.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 110.6±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) =  -1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.62E-006 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: -1.65 (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:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.631E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.65  (KowWin est)
  Log Kaw used:  -10.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5567
   Biowin2 (Non-Linear Model)     :   0.6025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0129  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3132
   Biowin6 (MITI Non-Linear Model):   0.2983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1583
 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):  0.000483 Pa (3.62E-006 mm Hg)
  Log Koa (Koawin est  ): 9.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00622 
       Octanol/air (Koa) model:  0.000513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.0394 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4052 E-12 cm3/molecule-sec
      Half-Life =     1.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.12
      Log Koc:  1.282 

 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: -1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.949E+009  hours   (1.229E+008 days)
    Half-Life from Model Lake : 3.217E+010  hours   (1.341E+009 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       7.75e-006       34.7         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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