ChemSpider 2D Image | 2-Hydroxyethanesulfonate anion | C2H5O4S

2-Hydroxyethanesulfonate anion

  • Molecular FormulaC2H5O4S
  • Average mass125.124 Da
  • Monoisotopic mass124.991402 Da
  • ChemSpider ID3176358

  • Charge - Charge

More details:

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

2-Hydroxyethanesulfonate anion
(2-Hydroxyethyl)sulfonate
2-Hydroxyethane-1-sulfonate
2-Hydroxyethanesulfonate [ACD/IUPAC Name]
2-Hydroxyéthanesulfonate [French] [ACD/IUPAC Name]
2-Hydroxyethanesulphonate
2-Hydroxyethansulfonat [German] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-hydroxy-, ion(1-) [ACD/Index Name]
Isethionate [INN]
isetionas [Latin] [INN]
More...

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

ZINC03875755 [DBID]
  • Miscellaneous

    • Chemical Class:

      The alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. ChEBI CHEBI:61904

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.52
ACD/LogD (pH 5.5): -6.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.36  (KowWin est)
  Log Kaw used:  -10.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9546
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2730  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9724  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5969
   Biowin6 (MITI Non-Linear Model):   0.6787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0208
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0117 Pa (8.8E-005 mm Hg)
  Log Koa (Koawin est  ): 7.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  4.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00915 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.000343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4497 E-12 cm3/molecule-sec
      Half-Life =     1.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -3.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+009  hours   (4.484E+007 days)
    Half-Life from Model Lake : 1.174E+010  hours   (4.892E+008 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       2.16e-005       47.1         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


Advertisement