ChemSpider 2D Image | (3beta,5beta,12alpha)-3,12,14-Trihydroxy-11-oxobufa-20,22-dienolide | C24H32O6

(3β,5β,12α)-3,12,14-Trihydroxy-11-oxobufa-20,22-dienolide

  • Molecular FormulaC24H32O6
  • Average mass416.507 Da
  • Monoisotopic mass416.219879 Da
  • ChemSpider ID177406

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5β,12α)-3,12,14-Trihydroxy-11-oxobufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,12α)-3,12,14-Trihydroxy-11-oxobufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,12α)-3,12,14-Trihydroxy-11-oxobufa-20,22-diénolide [French] [ACD/IUPAC Name]
17008-69-4 [RN]
Bufa-20,22-dienolide, 3,12,14-trihydroxy-11-oxo-, (3β,5β,12α)- [ACD/Index Name]
(3-β,5-β,12-α)-11-Oxo-3,12,14-trihydroxybufa-20,22-dienolide
?-Bufarenogin
[17008-69-4] [RN]
11-oxo-3β,12α,14β-trihydroxy-5β-bufa-20,22-dienolide
5-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 635.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.7±6.0 kJ/mol
Flash Point: 218.7±25.0 °C
Index of Refraction: 1.622
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.54
ACD/KOC (pH 5.5): 85.96
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 85.96
Polar Surface Area: 104 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 308.6±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-017  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  139.6
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1807.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.769E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -8.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4959
   Biowin2 (Non-Linear Model)     :   0.0986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0800  (months      )
   Biowin4 (Primary Survey Model) :   3.2521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6917
   Biowin6 (MITI Non-Linear Model):   0.1181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1042
 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):  3.81E-012 Pa (2.86E-014 mm Hg)
  Log Koa (Koawin est  ): 9.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+005 
       Octanol/air (Koa) model:  0.000711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.6077 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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    :  346
      Log Koc:  2.539 

 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 = 0.417 (BCF = 2.611)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.021E+006  hours   (2.092E+005 days)
    Half-Life from Model Lake : 5.477E+007  hours   (2.282E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0682          1.37         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 899 hr

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