ChemSpider 2D Image | 2-{[(5beta,8xi,9xi,14xi,17alpha,20S)-3-Hydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid | C26H45NO5S

2-{[(5β,8ξ,9ξ,14ξ,17α,20S)-3-Hydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H45NO5S
  • Average mass483.704 Da
  • Monoisotopic mass483.301849 Da
  • ChemSpider ID4479317

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

2-{[(5β,8ξ,9ξ,14ξ,17α,20S)-3-Hydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(5β,8ξ,9ξ,14ξ,17α,20S)-3-Hydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(5β,8ξ,9ξ,14ξ,17α,20S)-3-hydroxy-24-oxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(5β,8ξ,9ξ,14ξ,17α,20S)-3-hydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
Tauroursodeoxycholic acid [Wiki]

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: 1.540
Molar Refractivity: 129.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 413.7±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-019  (Modified Grain method)
    Subcooled liquid VP: 5.61E-016 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):  4.671
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7960 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 :   3.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -15.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6267
   Biowin2 (Non-Linear Model)     :   0.9656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0043  (months      )
   Biowin4 (Primary Survey Model) :   3.3550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0965
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4115
 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):  7.48E-014 Pa (5.61E-016 mm Hg)
  Log Koa (Koawin est  ): 18.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E+007 
       Octanol/air (Koa) model:  7.33E+005 
   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 =  57.8416 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.219 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    :  2.384E+004
      Log Koc:  4.377 

 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: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.285E+014  hours   (1.369E+013 days)
    Half-Life from Model Lake : 3.584E+015  hours   (1.493E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.0423          4.44         1000       
   Water     14.5            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.178           1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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