ChemSpider 2D Image | 1-Hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid | C10H11NO4S

1-Hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid

  • Molecular FormulaC10H11NO4S
  • Average mass241.264 Da
  • Monoisotopic mass241.040878 Da
  • ChemSpider ID3587277

More details:

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

1H-Indole-3-ethanesulfonic acid, α-hydroxy- [ACD/Index Name]
1-Hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid [ACD/IUPAC Name]
1-Hydroxy-2-(1H-indol-3-yl)ethansulfonsäure [German] [ACD/IUPAC Name]
2000-57-9 [RN]
Acide 1-hydroxy-2-(1H-indol-3-yl)éthanesulfonique [French] [ACD/IUPAC Name]
Indole-3-acetaldehyde [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 59.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -4.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 86.9±3.0 dyne/cm
Molar Volume: 151.1±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-009 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):  6.905e+005
       log Kow used: -1.66 (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 :   8.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.792E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -15.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9545
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0902
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2041
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 13.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7805 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.09
      Log Koc:  1.083 

 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: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+014  hours   (4.672E+012 days)
    Half-Life from Model Lake : 1.223E+015  hours   (5.097E+013 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       1.88e-007       1.22         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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