ChemSpider 2D Image | (5alpha,6beta)-6-Hydroxycholan-24-oic acid | C24H40O3

(5α,6β)-6-Hydroxycholan-24-oic acid

  • Molecular FormulaC24H40O3
  • Average mass376.573 Da
  • Monoisotopic mass376.297760 Da
  • ChemSpider ID4446895
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(5α,6β)-6-Hydroxycholan-24-oic acid [ACD/IUPAC Name]
(5α,6β)-6-Hydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (5α,6β)-6-hydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 6-hydroxy-, (5α,6β)- [ACD/Index Name]
6β-Hydroxy-5α-cholan-24-oic Acid

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

LMST04010010 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 276.9±19.1 °C
Index of Refraction: 1.528
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 1456.04
ACD/KOC (pH 5.5): 3752.72
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 23.26
ACD/KOC (pH 7.4): 59.95
Polar Surface Area: 58 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 350.9±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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):  0.1784
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0157 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 :   3.86E-010  atm-m3/mole
   Group Method:   8.48E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.361E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -7.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4318
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3709
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7088
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 13.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  24.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7953 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.391E+004
      Log Koc:  4.143 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.34E+008  hours   (5.583E+006 days)
    Half-Life from Model Lake : 1.462E+009  hours   (6.09E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.0206          5.86         1000       
   Water     2.88            900          1000       
   Soil      43.3            1.8e+003     1000       
   Sediment  53.8            8.1e+003     0          
     Persistence Time: 3.32e+003 hr




                    

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