ChemSpider 2D Image | Fucosterol | C29H48O

Fucosterol

  • Molecular FormulaC29H48O
  • Average mass412.691 Da
  • Monoisotopic mass412.370514 Da
  • ChemSpider ID4444705
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:



Featured data source



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

(3b,24E)-Stigmasta-5,24(28)-dien-3-ol
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5E)-5-Isopropyl-5-hepten-2-yl]-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5E)-5-Isopropyl-5-heptèn-2-yl]-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-3-ol
(3β,20R,24E)-Stigmasta-5,24(28)-dien-3-ol [German] [ACD/IUPAC Name]
(3β,20R,24E)-Stigmasta-5,24(28)-dien-3-ol [ACD/IUPAC Name]
(3β,20R,24E)-Stigmasta-5,24(28)-dién-3-ol [French] [ACD/IUPAC Name]
(3β,24E)-Stigmasta-5,24(28)-dien-3-ol [ACD/IUPAC Name]
(3β,24E)-Stigmasta-5,24(28)-dien-3-ol [German] [ACD/IUPAC Name]
(3β,24E)-Stigmasta-5,24(28)-dién-3-ol [French] [ACD/IUPAC Name]
17605-67-3 [RN]
More...

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

C08817 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 3<stereo>beta</stereo>-sterol consisting of stigmastan-3<stereo>beta</stereo>-ol with double bonds at positions 5 and 24(28). ChEBI CHEBI:27865
  • Gas Chromatography
    • Retention Index (Kovats):

      3273.74 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 270 C; CAS no: 17605673; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Stransky, K.; Valterova, I.; Fiedler, P., Nonsaponifiable lipid components of the pollen of elder (Sambucus nigra L.), J. Chromatogr. A, 936, 2001, 173-181.) NIST Spectra nist ri
      3305 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 250 C; CAS no: 17605673; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3305.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 17605673; Active phase: SE-30; Data type: Normal alkane RI; Authors: Keiser, L.S.; Yazlovetsky, I.G.; Retunsky, V.N., Gas-chromatographic indentification of sterols in insects with the use of two-dimentional three-phase diagrams plotted on the basis of logarithmic retention indices, J. Anal. Chem. USSR (Engl. Transl.), 41(9), 1986, 1166-1172, In original 1678-1684.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 220.3±13.7 °C
Index of Refraction: 1.531
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 10.41
ACD/LogD (pH 5.5): 8.80
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1458817.63
ACD/LogD (pH 7.4): 8.80
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1458817.63
Polar Surface Area: 20 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 38.3±5.0 dyne/cm
Molar Volume: 416.9±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) =  9.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-009 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):  5.639e-005
       log Kow used: 9.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.56  (KowWin est)
  Log Kaw used:  -1.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3419
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0229  (months      )
   Biowin4 (Primary Survey Model) :   3.0749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0131
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3667
 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):  5.23E-007 Pa (3.92E-009 mm Hg)
  Log Koa (Koawin est  ): 11.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74 
       Octanol/air (Koa) model:  0.0713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2215 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.526E+006
      Log Koc:  6.656 

 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 = 1.300 (BCF = 19.96)
       log Kow used: 9.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000306 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.96  hours
    Half-Life from Model Lake :      235.4  hours   (9.807 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00376         0.375        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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