ChemSpider 2D Image | (1beta,3beta,5beta,8xi,9xi,10xi,11alpha,19R)-1-Acetoxy-3,5,14,19-tetrahydroxy-11,19-epoxybufa-20,22-dienolide | C26H34O9

(1β,3β,5β,8ξ,9ξ,10ξ,11α,19R)-1-Acetoxy-3,5,14,19-tetrahydroxy-11,19-epoxybufa-20,22-dienolide

  • Molecular FormulaC26H34O9
  • Average mass490.543 Da
  • Monoisotopic mass490.220276 Da
  • ChemSpider ID140306

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

(1β,3β,5β,8ξ,9ξ,10ξ,11α,19R)-1-Acetoxy-3,5,14,19-tetrahydroxy-11,19-epoxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(1β,3β,5β,8ξ,9ξ,10ξ,11α,19R)-1-Acetoxy-3,5,14,19-tetrahydroxy-11,19-epoxybufa-20,22-dienolide [ACD/IUPAC Name]
(1β,3β,5β,8ξ,9ξ,10ξ,11α,19R)-1-Acétoxy-3,5,14,19-tétrahydroxy-11,19-époxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 1-(acetyloxy)-11,19-epoxy-3,5,14,19-tetrahydroxy-, (1β,3β,5β,8ξ,9ξ,10ξ,11α,19R)- [ACD/Index Name]
125339-13-1 [RN]
Bryophyllin B
Bufa-20,22-dienolide, 1-(acetyloxy)-11,19-epoxy-3,5,14,19-tetrahydroxy-, (1β,3β,5β,11α,19R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 700.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.2±6.0 kJ/mol
Flash Point: 236.0±26.4 °C
Index of Refraction: 1.643
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.98
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.98
Polar Surface Area: 143 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 335.3±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) =  -2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-019  (Modified Grain method)
    Subcooled liquid VP: 3.22E-016 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):  7.348e+004
       log Kow used: -2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.454E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.28  (KowWin est)
  Log Kaw used:  -15.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0967
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8583  (months      )
   Biowin4 (Primary Survey Model) :   3.2333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7790
   Biowin6 (MITI Non-Linear Model):   0.0853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0925
 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):  4.29E-014 Pa (3.22E-016 mm Hg)
  Log Koa (Koawin est  ): 13.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E+007 
       Octanol/air (Koa) model:  5.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.3119 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 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    :  284.8
      Log Koc:  2.455 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.081E+014  hours   (8.673E+012 days)
    Half-Life from Model Lake : 2.271E+015  hours   (9.461E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0636          1.24         1000       
   Water     54.7            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 781 hr

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