ChemSpider 2D Image | (2beta,3beta,5beta,14xi,17alpha)-2,3,5,14,20-Pentahydroxy-22,25-epoxycholest-7-en-6-one | C27H42O7

(2β,3β,5β,14ξ,17α)-2,3,5,14,20-Pentahydroxy-22,25-epoxycholest-7-en-6-one

  • Molecular FormulaC27H42O7
  • Average mass478.618 Da
  • Monoisotopic mass478.293060 Da
  • ChemSpider ID138746
  • defined stereocentres - 8 of 10 defined stereocentres


More details:






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

(2β,3β,5β,14ξ,17α)-2,3,5,14,20-Pentahydroxy-22,25-epoxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,14ξ,17α)-2,3,5,14,20-Pentahydroxy-22,25-epoxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,14ξ,17α)-2,3,5,14,20-Pentahydroxy-22,25-époxycholest-7-én-6-one [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 22,25-epoxy-2,3,5,14,20-pentahydroxy-, (2β,3β,5β,14ξ,17α)- [ACD/Index Name]
80651-74-7 [RN]
Cholest-7-en-6-one, 22,25-epoxy-2,3,5,14,20-pentahydroxy-, (2β,3β,5β)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 648.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±6.0 kJ/mol
Flash Point: 212.3±25.0 °C
Index of Refraction: 1.607
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.56
ACD/KOC (pH 5.5): 175.14
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.56
ACD/KOC (pH 7.4): 175.13
Polar Surface Area: 127 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 364.9±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-017  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  53.36
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31879 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 :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6070
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1575  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4635  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7872
 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):  8.36E-013 Pa (6.27E-015 mm Hg)
  Log Koa (Koawin est  ): 12.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+006 
       Octanol/air (Koa) model:  1.43 
   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 = 162.6268 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 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    :  2108
      Log Koc:  3.324 

 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 = 0.440 (BCF = 2.754)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+010  hours   (4.202E+008 days)
    Half-Life from Model Lake :   1.1E+011  hours   (4.584E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0526          1.48         1000       
   Water     43.5            4.32e+003    1000       
   Soil      56.4            8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 1.25e+003 hr




                    

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