ChemSpider 2D Image | Deoxycholic acid | C24H40O4

Deoxycholic acid

  • Molecular FormulaC24H40O4
  • Average mass392.572 Da
  • Monoisotopic mass392.292664 Da
  • ChemSpider ID193196
  • defined stereocentres - 10 of 10 defined stereocentres


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(3a,5b,12a)-3,12-Dihydroxy-5-cholan-24-oic Acid
(3α,5β,12α)-3,12-Dihydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,12α)-3,12-Dihydroxycholan-24-säure [German] [ACD/IUPAC Name]
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentansäure [German]
17b-(1-Methyl-3-carboxypropyl)etiocholane-3a,12a-diol
201-478-5 [EINECS]
3α,12α-dihydroxy-5β-cholan-24-oic acid
5b-Cholanic acid-3a,12a-diol
5b-Deoxycholic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

30960_FLUKA [DBID]
AIDS045142 [DBID]
AIDS-045142 [DBID]
CHEBI:28834 [DBID]
D2510_SIGMA [DBID]
D4297_SIGMA [DBID]
LMST04010040 [DBID]
NCI60_041946 [DBID]
NSC8797 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 547.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.0±6.0 kJ/mol
Flash Point: 298.8±22.4 °C
Index of Refraction: 1.543
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 65.63
ACD/KOC (pH 5.5): 407.43
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 6.51
Polar Surface Area: 78 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 347.9±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) =  5.06
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Roda,A et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-013  (Modified Grain method)
    MP  (exp database):  177 deg C
    Subcooled liquid VP: 3.29E-011 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):  8.668
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  43.6 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.216 mg/L
    Wat Sol (Exper. database match) =  43.60
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-011  atm-m3/mole
   Group Method:   1.62E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.179E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  -9.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5829
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4772
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4166
 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):  4.39E-009 Pa (3.29E-011 mm Hg)
  Log Koa (Koawin est  ): 12.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  684 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7948 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.431 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    :  689.7
      Log Koc:  2.839 

 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: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.227E+007  hours   (3.428E+006 days)
    Half-Life from Model Lake : 8.975E+008  hours   (3.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.139           4.86         1000       
   Water     16              900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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