ChemSpider 2D Image | 20-HYDROXYTUBOCAPSANOLIDE A | C28H36O7

20-HYDROXYTUBOCAPSANOLIDE A

  • Molecular FormulaC28H36O7
  • Average mass484.581 Da
  • Monoisotopic mass484.246094 Da
  • ChemSpider ID17613146

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(4β,5β,6β,16α,17α)-17-{1-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl}-4-hydroxy-5,6:16,17-diepoxyandrost-2-en-1-on [German] [ACD/IUPAC Name]
(4β,5β,6β,16α,17α)-17-{1-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl}-4-hydroxy-5,6:16,17-diepoxyandrost-2-en-1-one [ACD/IUPAC Name]
(4β,5β,6β,16α,17α)-17-{1-[(2R)-4,5-Diméthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyéthyl}-4-hydroxy-5,6:16,17-diépoxyandrost-2-én-1-one [French] [ACD/IUPAC Name]
20-HYDROXYTUBOCAPSANOLIDE A
Androst-2-en-1-one, 17-[1-[(2R)-3,6-dihydro-4,5-dimethyl-6-oxo-2H-pyran-2-yl]-1-hydroxyethyl]-5,6:16,17-diepoxy-4-hydroxy-, (4β,5β,6β,16α,17α)- [ACD/Index Name]
(1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one
5β,6β:16α,17α-diepoxy-4β,20-dihydroxy-1-oxo-witha-2,24-dienolide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447848/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 684.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 229.1±25.0 °C
Index of Refraction: 1.624
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.49
ACD/KOC (pH 5.5): 247.39
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.49
ACD/KOC (pH 7.4): 247.39
Polar Surface Area: 109 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 354.4±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-017  (Modified Grain method)
    Subcooled liquid VP: 3.09E-014 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):  10.38
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.080E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -15.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7578
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6981  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4343
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3057
 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):  4.12E-012 Pa (3.09E-014 mm Hg)
  Log Koa (Koawin est  ): 18.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E+005 
       Octanol/air (Koa) model:  4.3E+005 
   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 = 154.6300 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 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    :  15.77
      Log Koc:  1.198 

 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 = 1.047 (BCF = 11.13)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.957E+014  hours   (2.065E+013 days)
    Half-Life from Model Lake : 5.408E+015  hours   (2.253E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000449        0.418        1000       
   Water     16.9            4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 3.71e+003 hr

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