ChemSpider 2D Image | 3,5-Dichloro-2-hydroxybenzenesulfonic acid | C6H4Cl2O4S

3,5-Dichloro-2-hydroxybenzenesulfonic acid

  • Molecular FormulaC6H4Cl2O4S
  • Average mass243.065 Da
  • Monoisotopic mass241.920731 Da
  • ChemSpider ID134693

More details:






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

247-582-4 [EINECS]
26281-43-6 [RN]
3,5-Dichlor-2-hydroxybenzolsulfonsäure [German] [ACD/IUPAC Name]
3,5-Dichloro-2-hydroxybenzenesulfonic acid [ACD/IUPAC Name]
Acide 3,5-dichloro-2-hydroxybenzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 3,5-dichloro-2-hydroxy- [ACD/Index Name]
[26281-43-6] [RN]
2-Hydroxy-3,5-dichloro-benzenesulphonic acid
3,5-dichloro-2-hydroxybenzene-1-sulfonic acid
3,5-Dichloro-2-hydroxybenzenesulfonate [ACD/IUPAC Name]
More...

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

NSC152113 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 48.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 134.5±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    Subcooled liquid VP: 2.99E-007 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):  1.979e+005
       log Kow used: -0.36 (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 :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.198E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1590
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1042
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4554
 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):  3.99E-005 Pa (2.99E-007 mm Hg)
  Log Koa (Koawin est  ): 10.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  0.0182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.731 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.593 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4220 E-12 cm3/molecule-sec
      Half-Life =    25.345 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.28
      Log Koc:  1.718 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.339E+009  hours   (2.641E+008 days)
    Half-Life from Model Lake : 6.915E+010  hours   (2.881E+009 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       8.72e-006       608          1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr




                    

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