ChemSpider 2D Image | 5.beta.,6.beta.-Epoxycholest-7-en-3.beta.-ol | C27H44O2

5β,6β-Epoxycholest-7-en-3β-ol

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID111932

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5β,6β)-5,6-Epoxycholest-7-en-3-ol [ACD/IUPAC Name]
(3β,5β,6β)-5,6-Epoxycholest-7-en-3-ol [German] [ACD/IUPAC Name]
(3β,5β,6β)-5,6-Époxycholest-7-én-3-ol [French] [ACD/IUPAC Name]
5β,6β-Epoxycholest-7-en-3β-ol
Cholest-7-en-3-ol, 5,6-epoxy-, (3β,5β,6β)- [ACD/Index Name]
5β,6β-epoxy-cholest-7-ene-3β-ol
7-DEHYDROCHOL ESTEROL 5,6-OXIDE
7-Dehydrocholesterol 5,6-epoxide
7-Dehydrocholesterol 5,6-oxide
7-Dhco

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 208.0±24.4 °C
Index of Refraction: 1.544
Molar Refractivity: 119.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.90
ACD/LogD (pH 5.5): 7.15
ACD/BCF (pH 5.5): 159590.75
ACD/KOC (pH 5.5): 184454.67
ACD/LogD (pH 7.4): 7.15
ACD/BCF (pH 7.4): 159590.75
ACD/KOC (pH 7.4): 184454.67
Polar Surface Area: 33 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 379.1±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  0.006213
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039874 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.240E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -5.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1836
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8287  (months      )
   Biowin4 (Primary Survey Model) :   2.9291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1411
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6591
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 12.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  0.531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1434 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.349E+005
      Log Koc:  5.130 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.825E+009  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  6.622E+008  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.002  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.010  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.456 (BCF = 2.857e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5691  hours   (237.1 days)
    Half-Life from Model Lake : 6.225E+004  hours   (2594 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0049          0.486        1000       
   Water     1.49            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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