ChemSpider 2D Image | 2-Hydroxyethyl benzenesulfonate | C8H10O4S

2-Hydroxyethyl benzenesulfonate

  • Molecular FormulaC8H10O4S
  • Average mass202.228 Da
  • Monoisotopic mass202.029984 Da
  • ChemSpider ID218149

More details:

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

1,2-Ethanediol, monobenzenesulfonate [ACD/Index Name]
2-Hydroxyethyl benzenesulfonate [ACD/IUPAC Name]
2-Hydroxyethyl-benzolsulfonat [German] [ACD/IUPAC Name]
Benzènesulfonate de 2-hydroxyéthyle [French] [ACD/IUPAC Name]
1,2-Ethanediol, 1-benzenesulfonate
1-benzenesulfonate 1,2-ethanediol
2-[(BENZENESULFONYL)OXY]ETHAN-1-OL
2-[(BENZENESULFONYL)OXY]ETHANOL
249285-50-5 [RN]
2-hydroxyethyl benzenesulfonate???ws200588???
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_003154 [DBID]
NSC67178 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 359.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 170.9±23.2 °C
    Index of Refraction: 1.547
    Molar Refractivity: 48.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.65
    ACD/KOC (pH 5.5): 69.89
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.65
    ACD/KOC (pH 7.4): 69.89
    Polar Surface Area: 72 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 151.6±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-007  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  4.749e+004
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63279 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.494E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -8.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9381
   Biowin2 (Non-Linear Model)     :   0.9550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9343  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4116
   Biowin6 (MITI Non-Linear Model):   0.2997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7619
 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):  0.000825 Pa (6.19E-006 mm Hg)
  Log Koa (Koawin est  ): 8.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00363 
       Octanol/air (Koa) model:  0.000134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.0106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3819 E-12 cm3/molecule-sec
      Half-Life =     1.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.39
      Log Koc:  1.483 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.129E+007  hours   (8.873E+005 days)
    Half-Life from Model Lake : 2.323E+008  hours   (9.679E+006 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       0.00105         47.7         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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