ChemSpider 2D Image | (3alpha,5beta,7alpha,12alpha,24R)-24,27-Epoxycholestane-3,7,12,26-tetrol | C27H46O5

(3α,5β,7α,12α,24R)-24,27-Epoxycholestane-3,7,12,26-tetrol

  • Molecular FormulaC27H46O5
  • Average mass450.651 Da
  • Monoisotopic mass450.334534 Da
  • ChemSpider ID4955768

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(3α,5β,7α,12α,24R)-24,27-Epoxycholestan-3,7,12,26-tetrol [German] [ACD/IUPAC Name]
(3α,5β,7α,12α,24R)-24,27-Epoxycholestane-3,7,12,26-tetrol [ACD/IUPAC Name]
(3α,5β,7α,12α,24R)-24,27-Époxycholestane-3,7,12,26-tétrol [French] [ACD/IUPAC Name]
Cholestane-3,7,12,26-tetrol, 24,27-epoxy-, (3α,5β,7α,12α,24R)- [ACD/Index Name]
24,26-Epoxy-5β-cholestane-3α,7α,12α,27-tetrol
567-68-0 [RN]
Anhydroscymnol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 317.6±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.02
ACD/KOC (pH 5.5): 564.38
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.02
ACD/KOC (pH 7.4): 564.38
Polar Surface Area: 90 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 390.3±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-016  (Modified Grain method)
    Subcooled liquid VP: 1.19E-013 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):  2.492
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  911.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-012  atm-m3/mole
   Group Method:   3.54E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4527
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4508
 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):  1.59E-011 Pa (1.19E-013 mm Hg)
  Log Koa (Koawin est  ): 13.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+005 
       Octanol/air (Koa) model:  2.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8382 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 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    :  2.513E+004
      Log Koc:  4.400 

 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 = 1.800 (BCF = 63.06)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.228E+008  hours   (1.345E+007 days)
    Half-Life from Model Lake : 3.522E+009  hours   (1.467E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.12            3.38         1000       
   Water     17.4            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.702           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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