ChemSpider 2D Image | 1β-Hydroxycholic acid | C24H40O6

1β-Hydroxycholic acid

  • Molecular FormulaC24H40O6
  • Average mass424.571 Da
  • Monoisotopic mass424.282501 Da
  • ChemSpider ID4446981

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1β,3α,5β,7α,12α)-1,3,7,12-Tetrahydroxycholan-24-oic acid [ACD/IUPAC Name]
(1β,3α,5β,7α,12α)-1,3,7,12-Tetrahydroxycholan-24-säure [German] [ACD/IUPAC Name]
(1β,3α,5β,7α,8ξ,12α)-1,3,7,12-Tetrahydroxycholan-24-oic acid
(1β,3α,5β,7α,8ξ,12α,20R)-1,3,7,12-Tetrahydroxycholan-24-oic acid [ACD/IUPAC Name]
(1β,3α,5β,7α,8ξ,12α,20R)-1,3,7,12-Tetrahydroxycholan-24-säure [German] [ACD/IUPAC Name]
1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
1β-Hydroxycholic acid
1β-Hydroxycholic acid
80875-94-1 [RN]
Acide (1β,3α,5β,7α,12α)-1,3,7,12-tétrahydroxycholan-24-oïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMST04010114 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 343.6±28.0 °C
Index of Refraction: 1.574
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.93
ACD/LogD (pH 7.4): -1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 341.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-016  (Modified Grain method)
    Subcooled liquid VP: 3.86E-014 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):  109.2
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36913 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 :   1.89E-014  atm-m3/mole
   Group Method:   5.87E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.958E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8852
   Biowin2 (Non-Linear Model)     :   0.2055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8411  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8317  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6897
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1678
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.15E-012 Pa (3.86E-014 mm Hg)
  Log Koa (Koawin est  ): 14.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E+005 
       Octanol/air (Koa) model:  30.3 
   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 =  70.7939 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 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    :  1909
      Log Koc:  3.281 

 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: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.383E+010  hours   (2.66E+009 days)
    Half-Life from Model Lake : 6.963E+011  hours   (2.901E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.307           3.63         1000       
   Water     29.8            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 463 hr

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