ChemSpider 2D Image | 5.alpha.-Ergosta-7,22-diene-3.beta.,5,6.beta.-triol | C28H46O3

5α-Ergosta-7,22-diene-3β,5,6β-triol

  • Molecular FormulaC28H46O3
  • Average mass430.663 Da
  • Monoisotopic mass430.344696 Da
  • ChemSpider ID8356635
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β,5α,6β,22E)-Ergosta-7,22-dien-3,5,6-triol [German] [ACD/IUPAC Name]
(3β,5α,6β,22E)-Ergosta-7,22-diene-3,5,6-triol [ACD/IUPAC Name]
(3β,5α,6β,22E)-Ergosta-7,22-diène-3,5,6-triol [French] [ACD/IUPAC Name]
5α-Ergosta-7,22-diene-3β,5,6β-triol
Ergosta-7,22-diene-3,5,6-triol, (3β,5α,6β,22E)- [ACD/Index Name]
Ergosta-7,22-diene-3,5,6-triol, (3β,5α,6β,22E)-
(22E)-ergosta-7,22-diene-3β,5α,6β-triol
(3S,5R,6R,9S,10R,13R,14R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,5,6-triol
516-37-0 [RN]
Cerevisterol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 535.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.3±6.0 kJ/mol
Flash Point: 221.2±24.7 °C
Index of Refraction: 1.557
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16277.70
ACD/KOC (pH 5.5): 35995.30
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16277.69
ACD/KOC (pH 7.4): 35995.26
Polar Surface Area: 61 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 396.5±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.28E-011 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):  0.008105
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -4.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3082
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9310  (months      )
   Biowin4 (Primary Survey Model) :   3.0250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0253
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7395
 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):  1.71E-009 Pa (1.28E-011 mm Hg)
  Log Koa (Koawin est  ): 11.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+003 
       Octanol/air (Koa) model:  0.047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.79 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9072 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 214.5072 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.598 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.825E+005
      Log Koc:  5.261 

 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 = 4.156 (BCF = 1.433e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4657  hours   (194.1 days)
    Half-Life from Model Lake : 5.098E+004  hours   (2124 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.00399         0.352        1000       
   Water     2.25            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64              1.3e+004     0          
     Persistence Time: 4.16e+003 hr




                    

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