ChemSpider 2D Image | (3beta,5beta,15beta,16beta)-3,16-Dihydroxy-14,15-epoxybufa-20,22-dienolide | C24H32O5


  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID10051823
  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5β,15β,16β)-3,16-Dihydroxy-14,15-epoxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,15β,16β)-3,16-Dihydroxy-14,15-epoxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,15β,16β)-3,16-Dihydroxy-14,15-époxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
5β-Bufa-20,22-dienolide, 14,15β-epoxy-3β,16β-dihydroxy-
Bufa-20,22-dienolide, 14,15-epoxy-3,16-dihydroxy-, (3β,5β,15β,16β)-
Bufa-20,22-dienolide, 14,15-epoxy-3,16-dihydroxy-, (3β,5β,15β,16β)- [ACD/Index Name]
4026-95-3 [RN]

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

ZINC04104879 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 208.1±25.0 °C
Index of Refraction: 1.619
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.78
ACD/KOC (pH 5.5): 432.31
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.78
ACD/KOC (pH 7.4): 432.31
Polar Surface Area: 79 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 305.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-014  (Modified Grain method)
    Subcooled liquid VP: 5.58E-012 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):  13.62
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  419.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1494
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1292  (months      )
   Biowin4 (Primary Survey Model) :   3.2877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6355
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9301
 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):  7.44E-010 Pa (5.58E-012 mm Hg)
  Log Koa (Koawin est  ): 12.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+003 
       Octanol/air (Koa) model:  0.687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8762 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 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    :  226.3
      Log Koc:  2.355 

 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 = 1.418 (BCF = 26.16)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.386E+008  hours   (9.943E+006 days)
    Half-Life from Model Lake : 2.603E+009  hours   (1.085E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0457          1.57         1000       
   Water     17.4            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.247           1.3e+004     0          
     Persistence Time: 1.51e+003 hr


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