ChemSpider 2D Image | Salicylsulfuric Acid | C7H6O6S

Salicylsulfuric Acid

  • Molecular FormulaC7H6O6S
  • Average mass218.184 Da
  • Monoisotopic mass217.988510 Da
  • ChemSpider ID8373808

More details:

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Salicylsulfuric Acid
2-(Sulfooxy)benzoesäure [German] [ACD/IUPAC Name]
2-(Sulfooxy)benzoic acid [ACD/IUPAC Name]
5-sulphosalicylic acid
89-45-2 [RN]
Acide 2-(sulfooxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(sulfooxy)- [ACD/Index Name]
S4IXU1873O
Salicylic Acid Sulfuric Acid Ester
salicylic acid, sulfo-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 45.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): -5.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 109 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 82.9±3.0 dyne/cm
    Molar Volume: 128.0±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) =  -1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 6.62E-008 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):  5.909e+005
       log Kow used: -1.43 (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 :   6.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (KowWin est)
  Log Kaw used:  -11.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8205
   Biowin2 (Non-Linear Model)     :   0.9116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8049  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4729
   Biowin6 (MITI Non-Linear Model):   0.3000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 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):  8.83E-006 Pa (6.62E-008 mm Hg)
  Log Koa (Koawin est  ): 10.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.00369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6223 E-12 cm3/molecule-sec
      Half-Life =     1.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.72
      Log Koc:  1.375 

 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: -1.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+010  hours   (5.956E+008 days)
    Half-Life from Model Lake : 1.559E+011  hours   (6.497E+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       2.38e-005       29.8         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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