ChemSpider 2D Image | Methyl (3alpha,5beta,7alpha,9xi,12alpha,14xi)-3,7,12-trihydroxycholan-24-oate | C25H42O5

Methyl (3α,5β,7α,9ξ,12α,14ξ)-3,7,12-trihydroxycholan-24-oate

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID17466604

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(3α,5β,7α,9ξ,12α,14ξ)-3,7,12-Trihydroxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5β,7α,9ξ,12α,14ξ)- [ACD/Index Name]
Methyl (3α,5β,7α,9ξ,12α,14ξ)-3,7,12-trihydroxycholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,7α,9ξ,12α,14ξ)-3,7,12-trihydroxycholan-24-oat [German] [ACD/IUPAC Name]
(4R)-methyl 4-((3R,5S,7R,8R,10S,12S,13R,17R)-3,7,12-trihydroxy-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: 541.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±6.0 kJ/mol
    Flash Point: 174.9±23.6 °C
    Index of Refraction: 1.540
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 79.71
    ACD/KOC (pH 5.5): 799.28
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 79.71
    ACD/KOC (pH 7.4): 799.28
    Polar Surface Area: 87 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 370.2±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-014  (Modified Grain method)
    Subcooled liquid VP: 8.06E-012 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):  1.251
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-010  atm-m3/mole
   Group Method:   1.23E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.129E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -8.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8289
   Biowin2 (Non-Linear Model)     :   0.7299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7047
   Biowin6 (MITI Non-Linear Model):   0.1234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2189
 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):  1.07E-009 Pa (8.06E-012 mm Hg)
  Log Koa (Koawin est  ): 11.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E+003 
       Octanol/air (Koa) model:  0.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9865 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.105 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    :  6100
      Log Koc:  3.785 

 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 = 2.229 (BCF = 169.3)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.295E+006  hours   (3.039E+005 days)
    Half-Life from Model Lake : 7.958E+007  hours   (3.316E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.137           4.21         1000       
   Water     16.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  2.37            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement