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ChemSpider 2D Image | Ergosterol | C28H44O

Ergosterol

  • Molecular FormulaC28H44O
  • Average mass396.648 Da
  • Monoisotopic mass396.339203 Da
  • ChemSpider ID392539
  • 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

Ergosterol [Wiki]
(22E)-Ergosta-5,7,22-trien-3β-ol
(24R)-Ergosta-5,7,22-trien-3b-ol
(3b,22E)-Ergosta-5,7,22-trien-3-ol
(3S,9S,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3S,9S,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-Diméthyl-3-heptèn-2-yl]-10,13-diméthyl-2,3,4,9,10,11,12,13,14,15,16,17-dodécahydro-1H-cyclopenta[a]phénanthrén-3-ol [French]
(3β)-Ergosta-5,7,22-trien-3-ol [ACD/IUPAC Name]
(3β,22E)-Ergosta-5,7,22-trien-3-ol [ACD/IUPAC Name]
(3β,22E)-Ergosta-5,7,22-trien-3-ol [German] [ACD/IUPAC Name]
(3β,22E)-Ergosta-5,7,22-trién-3-ol [French] [ACD/IUPAC Name]
More...

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

45480_FLUKA [DBID]
47130U_SUPELCO [DBID]
AIDS064232 [DBID]
AIDS-064232 [DBID]
bmse000494 [DBID]
C01694 [DBID]
CHEBI:16933 [DBID]
DXA [DBID]
E6510_SIGMA [DBID]
LMST01030093 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 501.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 216.3±19.3 °C
Index of Refraction: 1.543
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.30
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 701096.06
ACD/KOC (pH 5.5): 532080.63
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 701096.06
ACD/KOC (pH 7.4): 532080.63
Polar Surface Area: 20 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 394.1±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) =  8.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    MP  (exp database):  118 deg C
    Subcooled liquid VP: 8.69E-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):  0.0002843
       log Kow used: 8.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.86  (KowWin est)
  Log Kaw used:  -2.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3496
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0583  (months      )
   Biowin4 (Primary Survey Model) :   3.0980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1085
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6510
 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):  1.16E-006 Pa (8.69E-009 mm Hg)
  Log Koa (Koawin est  ): 11.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  0.0264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.7085 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 358.3085 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.959 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.493 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   235.446243 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   242.446243 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     7.009 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.807 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (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 = 2.267 (BCF = 185.1)
       log Kow used: 8.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.099  hours
    Half-Life from Model Lake :      266.3  hours   (11.09 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00103         0.101        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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