ChemSpider 2D Image | Taurochenodeoxycholic acid | C26H45NO6S

Taurochenodeoxycholic acid

  • Molecular FormulaC26H45NO6S
  • Average mass499.704 Da
  • Monoisotopic mass499.296753 Da
  • ChemSpider ID343282

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,7α,8ξ,20R,24Z)-3,7-Dihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid [ACD/IUPAC Name]
(3α,5β,7α,8ξ,20R,24Z)-3,7-Dihydroxy-N-(2-sulfoethyl)cholan-24-imidsäure [German] [ACD/IUPAC Name]
2-{[(3α,5β,7α,20R)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5β,7α,20R)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide (3α,5β,7α,8ξ,20R,24Z)-3,7-dihydroxy-N-(2-sulfoéthyl)cholan-24-imidique [French] [ACD/IUPAC Name]
Acide 2-{[(3α,5β,7α,20R)-3,7-dihydroxy-24-oxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Cholan-24-imidic acid, 3,7-dihydroxy-N-(2-sulfoethyl)-, (3α,5β,7α,8ξ,20R,24Z)- [ACD/Index Name]
Ethanesulfonic acid, 2-(((3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-
Ethanesulfonic acid, 2-[[(3α,5β,7α,20R)-3,7-dihydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
N-(3a,7a-dihydroxy-5b-cholan-24-oyl)-Taurine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

651KU15938 [DBID]
C05465 [DBID]
CHEBI:16525 [DBID]
NCI60_028900 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 128.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 358.9±7.0 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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-021  (Modified Grain method)
    Subcooled liquid VP: 6.43E-018 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):  34.18
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0826e+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 :   1.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.984E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -17.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1290  (months      )
   Biowin4 (Primary Survey Model) :   3.4614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2028
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1193
 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):  8.57E-016 Pa (6.43E-018 mm Hg)
  Log Koa (Koawin est  ): 18.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+009 
       Octanol/air (Koa) model:  1.49E+006 
   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 =  66.8412 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.920 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    :  1192
      Log Koc:  3.076 

 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: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.152E+015  hours   (3.814E+014 days)
    Half-Life from Model Lake : 9.984E+016  hours   (4.16E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.111           3.84         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  0.0991          1.3e+004     0          
     Persistence Time: 1.09e+003 hr

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