ChemSpider 2D Image | Ethyl (3alpha,5alpha,9xi,12alpha,14xi)-3,12-dihydroxycholan-24-oate | C26H44O4

Ethyl (3α,5α,9ξ,12α,14ξ)-3,12-dihydroxycholan-24-oate

  • Molecular FormulaC26H44O4
  • Average mass420.625 Da
  • Monoisotopic mass420.323975 Da
  • ChemSpider ID17466489

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3α,5α,9ξ,12α,14ξ)-3,12-Dihydroxycholan-24-oate d'éthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12-dihydroxy-, ethyl ester, (3α,5α,9ξ,12α,14ξ)- [ACD/Index Name]
Ethyl (3α,5α,9ξ,12α,14ξ)-3,12-dihydroxycholan-24-oate [ACD/IUPAC Name]
Ethyl-(3α,5α,9ξ,12α,14ξ)-3,12-dihydroxycholan-24-oat [German] [ACD/IUPAC Name]
(4R)-ethyl 4-((3R,5S,8R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 519.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±6.0 kJ/mol
    Flash Point: 164.3±19.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 119.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.65
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2581.78
    ACD/KOC (pH 5.5): 9634.91
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2581.78
    ACD/KOC (pH 7.4): 9634.91
    Polar Surface Area: 67 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 389.7±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.02379
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-009  atm-m3/mole
   Group Method:   8.68E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.653E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -6.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6711
   Biowin2 (Non-Linear Model)     :   0.4761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6061
   Biowin6 (MITI Non-Linear Model):   0.1079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4851
 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):  2.11E-008 Pa (1.58E-010 mm Hg)
  Log Koa (Koawin est  ): 12.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  0.678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4310 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.402 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    :  6805
      Log Koc:  3.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.791 (BCF = 6184)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.005E+005  hours   (8353 days)
    Half-Life from Model Lake : 2.187E+006  hours   (9.113E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.0751          4.8          1000       
   Water     4.73            900          1000       
   Soil      41.2            1.8e+003     1000       
   Sediment  54              8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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