ChemSpider 2D Image | Fecosterol | C28H46O

Fecosterol

  • Molecular FormulaC28H46O
  • Average mass398.664 Da
  • Monoisotopic mass398.354858 Da
  • ChemSpider ID389329
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β,5α)-Ergosta-8,24(28)-dien-3-ol [ACD/IUPAC Name]
(3β,5α)-Ergosta-8,24(28)-dien-3-ol [German] [ACD/IUPAC Name]
(3β,5α)-Ergosta-8,24(28)-dién-3-ol [French] [ACD/IUPAC Name]
Ergosta-8,24(28)-dien-3-ol, (3β,5α)- [ACD/Index Name]
Fecosterol [Wiki]
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-en-5-ol
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3s,5s,10s,13r,14r,17r)-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
24-methylene-5&α;-cholest-8-en-3&β;-ol
24-methylene-5??-cholest-8-en-3??-ol
More...

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

C04525 [DBID]
CHEBI:17038 [DBID]
LMST01030095 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 3<stereo>beta</stereo>-sterol having a 5<stereo>alpha</stereo>-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. ChEBI CHEBI:17038

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.1±6.0 kJ/mol
Flash Point: 213.6±20.7 °C
Index of Refraction: 1.529
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.84
ACD/LogD (pH 5.5): 8.91
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1682028.75
ACD/LogD (pH 7.4): 8.91
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1682028.75
Polar Surface Area: 20 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 402.0±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) =  9.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  3.13e-005
       log Kow used: 9.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.846e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.480E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.96  (KowWin est)
  Log Kaw used:  -2.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3486
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0539  (months      )
   Biowin4 (Primary Survey Model) :   3.0951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0617
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4466
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 11.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  0.238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.0564 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.259373 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.501 Min
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.342E+006
      Log Koc:  6.370 

 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 = 0.750 (BCF = 5.625)
       log Kow used: 9.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.12  hours
    Half-Life from Model Lake :      245.1  hours   (10.21 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0039          0.39         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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