ChemSpider 2D Image | Methyl (3alpha,5beta,6alpha,7alpha)-6-ethyl-3,7-dihydroxycholan-24-oate | C27H46O4

Methyl (3α,5β,6α,7α)-6-ethyl-3,7-dihydroxycholan-24-oate

  • Molecular FormulaC27H46O4
  • Average mass434.652 Da
  • Monoisotopic mass434.339600 Da
  • ChemSpider ID9277276

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5β,6α,7α)-6-Éthyl-3,7-dihydroxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, methyl ester, (3α,5β,6α,7α)- [ACD/Index Name]
Methyl (3α,5β,6α,7α)-6-ethyl-3,7-dihydroxycholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,6α,7α)-6-ethyl-3,7-dihydroxycholan-24-oat [German] [ACD/IUPAC Name]
951694-73-8 [RN]
methyl (4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
methyl (4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Obeticholic Acid Methyl Ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.1±6.0 kJ/mol
Flash Point: 164.4±16.7 °C
Index of Refraction: 1.515
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4271.30
ACD/KOC (pH 5.5): 13814.91
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4271.30
ACD/KOC (pH 7.4): 13814.91
Polar Surface Area: 67 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 410.8±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-013  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  0.00855
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-009  atm-m3/mole
   Group Method:   1.54E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.355E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -6.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6644
   Biowin2 (Non-Linear Model)     :   0.4268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5575
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4052
 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):  1.15E-008 Pa (8.64E-011 mm Hg)
  Log Koa (Koawin est  ): 12.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  1.34 
   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 =  55.5001 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.313 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    :  1.189E+004
      Log Koc:  4.075 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.113 (BCF = 1.297e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+005  hours   (6398 days)
    Half-Life from Model Lake : 1.675E+006  hours   (6.98E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.0622          4.62         1000       
   Water     3.1             900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  61.8            8.1e+003     0          
     Persistence Time: 2.82e+003 hr

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