ChemSpider 2D Image | (2beta,3beta,5beta,9xi,22R)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one | C27H44O6

(2β,3β,5β,9ξ,22R)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one

  • Molecular FormulaC27H44O6
  • Average mass464.635 Da
  • Monoisotopic mass464.313782 Da
  • ChemSpider ID4475938

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2β,3β,5β,9ξ,22R)-2,3,14,22,25-Pentahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,9ξ,22R)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,9ξ,22R)-2,3,14,22,25-Pentahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2,3,14,22,25-pentahydroxy-, (2β,3β,5β,9ξ,22R)- [ACD/Index 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: 632.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±6.0 kJ/mol
    Flash Point: 350.0±28.0 °C
    Index of Refraction: 1.582
    Molar Refractivity: 126.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.88
    ACD/KOC (pH 5.5): 138.44
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.88
    ACD/KOC (pH 7.4): 138.44
    Polar Surface Area: 118 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 378.2±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-017  (Modified Grain method)
    Subcooled liquid VP: 1.58E-014 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):  23.26
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15713 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -11.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2736
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7813  (months      )
   Biowin4 (Primary Survey Model) :   2.9297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3878
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7684
 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-012 Pa (1.58E-014 mm Hg)
  Log Koa (Koawin est  ): 13.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+006 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.8414 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  2.434E+004
      Log Koc:  4.386 

 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 = 0.845 (BCF = 7.003)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.076E+010  hours   (8.649E+008 days)
    Half-Life from Model Lake : 2.264E+011  hours   (9.435E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0647          1.71         1000       
   Water     28.8            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 1.15e+003 hr

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