ChemSpider 2D Image | (2alpha,3beta,5beta,9xi,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one | C27H44O7

(2α,3β,5β,9ξ,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one

  • Molecular FormulaC27H44O7
  • Average mass480.634 Da
  • Monoisotopic mass480.308716 Da
  • ChemSpider ID17460641

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2α,3β,5β,9ξ,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2α,3β,5β,9ξ,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2α,3β,5β,9ξ,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2α,3β,5β,9ξ,22R)- [ACD/Index Name]
(2R,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 702.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.0 mmHg at 25°C
    Enthalpy of Vaporization: 117.5±6.0 kJ/mol
    Flash Point: 392.4±29.4 °C
    Index of Refraction: 1.597
    Molar Refractivity: 127.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -0.53
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.76
    ACD/KOC (pH 5.5): 52.26
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.76
    ACD/KOC (pH 7.4): 52.26
    Polar Surface Area: 138 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 375.2±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-018  (Modified Grain method)
    Subcooled liquid VP: 1.54E-015 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):  353.1
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7993e+005 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 :   2.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.642E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -13.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0821
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5338  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7532  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4584
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9367
 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):  2.05E-013 Pa (1.54E-015 mm Hg)
  Log Koa (Koawin est  ): 13.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+007 
       Octanol/air (Koa) model:  8.55 
   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 = 163.6873 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 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    :  3.661E+004
      Log Koc:  4.564 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.782E+011  hours   (2.409E+010 days)
    Half-Life from Model Lake : 6.308E+012  hours   (2.628E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0661          1.47         1000       
   Water     57.1            4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  0.116           3.89e+004    0          
     Persistence Time: 985 hr

    Click to predict properties on the Chemicalize site


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