ChemSpider 2D Image | Methyl (3alpha,5beta,7alpha)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate | C27H42O6

Methyl (3α,5β,7α)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate

  • Molecular FormulaC27H42O6
  • Average mass462.619 Da
  • Monoisotopic mass462.298126 Da
  • ChemSpider ID9721932

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,7α)-7-Acétoxy-3-hydroxy-12-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
276-058-8 [EINECS]
71837-87-1 [RN]
Cholan-24-oic acid, 7-(acetyloxy)-3-hydroxy-12-oxo-, methyl ester, (3α,5β,7α)- [ACD/Index Name]
Methyl (3α,5β,7α)-7-acetoxy-3-hydroxy-12-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,7α)-7-acetoxy-3-hydroxy-12-oxocholan-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 548.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 173.0±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 642.13
ACD/KOC (pH 5.5): 3558.76
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 642.13
ACD/KOC (pH 7.4): 3558.76
Polar Surface Area: 90 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 401.3±5.0 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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-010 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):  0.4773
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1618 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.469E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6734
   Biowin2 (Non-Linear Model)     :   0.8602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1705  (months      )
   Biowin4 (Primary Survey Model) :   3.4385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7128
   Biowin6 (MITI Non-Linear Model):   0.1550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8235
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 15.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  2.13E+003 
   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 =  62.5785 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.051 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    :  3084
      Log Koc:  3.489 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.648E-002  L/mol-sec
  Kb Half-Life at pH 8:      83.146  days   
  Kb Half-Life at pH 7:       2.276  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.838 (BCF = 689.4)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+010  hours   (4.685E+008 days)
    Half-Life from Model Lake : 1.227E+011  hours   (5.111E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00306         4.1          1000       
   Water     7.56            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.41            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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