ChemSpider 2D Image | (5alpha,6beta,22R)-5,6,27-Trihydroxy-22,26-epoxyergosta-2,24-diene-1,26-dione | C28H40O6

(5α,6β,22R)-5,6,27-Trihydroxy-22,26-epoxyergosta-2,24-diene-1,26-dione

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID236441
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(5α,6β,22R)-5,6,27-Trihydroxy-22,26-epoxyergosta-2,24-dien-1,26-dion [German] [ACD/IUPAC Name]
(5α,6β,22R)-5,6,27-Trihydroxy-22,26-epoxyergosta-2,24-diene-1,26-dione [ACD/IUPAC Name]
(5α,6β,22R)-5,6,27-Trihydroxy-22,26-époxyergosta-2,24-diène-1,26-dione [French] [ACD/IUPAC Name]
Ergosta-2,24-diene-1,26-dione, 22,26-epoxy-5,6,27-trihydroxy-, (5α,6β,22R)- [ACD/Index Name]
(2R)-2-[(1S)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
19891-82-8 [RN]
Acnistoferin
jaborosalactone D

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

NCI60_000224 [DBID]
NSC109439 [DBID]
NSC329504 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±6.0 kJ/mol
Flash Point: 215.5±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.29
ACD/KOC (pH 5.5): 1358.86
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.29
ACD/KOC (pH 7.4): 1358.86
Polar Surface Area: 104 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 382.7±3.0 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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-018  (Modified Grain method)
    Subcooled liquid VP: 1.05E-015 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):  18.51
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.753E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -12.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4692
   Biowin2 (Non-Linear Model)     :   0.0470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9560  (months      )
   Biowin4 (Primary Survey Model) :   3.1712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5182
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3297
 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):  1.4E-013 Pa (1.05E-015 mm Hg)
  Log Koa (Koawin est  ): 14.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+007 
       Octanol/air (Koa) model:  34.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7410 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.196873 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.544 Min
   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    :  3370
      Log Koc:  3.528 

 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 = 0.889 (BCF = 7.747)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.396E+010  hours   (2.665E+009 days)
    Half-Life from Model Lake : 6.978E+011  hours   (2.907E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.017           0.412        1000       
   Water     28.3            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 1.14e+003 hr




                    

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