ChemSpider 2D Image | 2-{[(3alpha,5beta)-3-Hydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonic acid | C26H43NO6S

2-{[(3α,5β)-3-Hydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H43NO6S
  • Average mass497.688 Da
  • Monoisotopic mass497.281097 Da
  • ChemSpider ID8499072

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-{[(3α,5β)-3-Hydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5β)-3-Hydroxy-7,24-dioxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
75808-01-4 [RN]
Acide 2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino]- [ACD/Index Name]
2-[(3α-hydroxy-7,24-dioxo-5β-cholan-24-yl)amino]ethane-1-sulfonic acid
2-{[(3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid
3-Hoct
3-Hydroxy-7-oxocholanoyltaurine
3α-Hydroxy-7-keto-5β-cholanoyltaurine
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.546
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): -2.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 410.2±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-020  (Modified Grain method)
    Subcooled liquid VP: 4.53E-017 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):  53.56
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9989e+005 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 :   1.50E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.707E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -19.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.9361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9510  (months      )
   Biowin4 (Primary Survey Model) :   3.3126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1529
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6834
 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):  6.04E-015 Pa (4.53E-017 mm Hg)
  Log Koa (Koawin est  ): 20.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E+008 
       Octanol/air (Koa) model:  8.75E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1568 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2229
      Log Koc:  3.348 

 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: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.708E+017  hours   (3.628E+016 days)
    Half-Life from Model Lake : 9.499E+018  hours   (3.958E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000643        3.42         1000       
   Water     37.9            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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