ChemSpider 2D Image | 16-Acetoxy-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide | C26H34O7

16-Acetoxy-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide

  • Molecular FormulaC26H34O7
  • Average mass458.544 Da
  • Monoisotopic mass458.230438 Da
  • ChemSpider ID549801

More details:

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

16-Acetoxy-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
16-Acetoxy-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide [ACD/IUPAC Name]
16-Acétoxy-3,5-dihydroxy-14,15-époxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy- [ACD/Index Name]
5a,7-Dihydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-2-yl acetate
5β-Bufa-20,22-dienolide, 14,15β-epoxy-3β,5,16β-trihydroxy-, 16-acetate
Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3β,5β,15β,16β)-
Cinobufotalin
CINOBUFOTLIN

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 210.7±25.0 °C
Index of Refraction: 1.612
Molar Refractivity: 118.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.33
ACD/KOC (pH 5.5): 197.84
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.33
ACD/KOC (pH 7.4): 197.84
Polar Surface Area: 106 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 340.2±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-016  (Modified Grain method)
    MP  (exp database):  260.5 deg C
    Subcooled liquid VP: 3.35E-013 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):  83.34
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  772.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.451E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -12.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0468
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7691  (months      )
   Biowin4 (Primary Survey Model) :   3.1500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7010
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3443
 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):  4.47E-011 Pa (3.35E-013 mm Hg)
  Log Koa (Koawin est  ): 13.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+004 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6442 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 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    :  94.19
      Log Koc:  1.974 

 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 = 0.380 (BCF = 2.401)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+011  hours   (4.465E+009 days)
    Half-Life from Model Lake : 1.169E+012  hours   (4.871E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0711          1.59         1000       
   Water     42.4            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 922 hr

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