ChemSpider 2D Image | Bufotalin | C26H36O6


  • Molecular FormulaC26H36O6
  • Average mass444.560 Da
  • Monoisotopic mass444.251190 Da
  • ChemSpider ID16735710
  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Featured data source

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

(3β,5β,16β)-16-Acetoxy-3,14-dihydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,16β)-16-Acetoxy-3,14-dihydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,16β)-16-Acétoxy-3,14-dihydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
3b,14,16b-Trihydroxy-5b-bufa-20,22-dienolide 16-Acetate
471-95-4 [RN]
5β-Bufa-20,22-dienolide, 3β,14,16β-trihydroxy-, 16-acetate (8CI)
Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3β,5β,16β)-
Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3β,5β,16β)- [ACD/Index Name]
Bufotalin [Wiki]

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

NSC89596 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 591.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.3±6.0 kJ/mol
Flash Point: 195.8±23.6 °C
Index of Refraction: 1.587
Molar Refractivity: 118.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.42
ACD/KOC (pH 5.5): 584.08
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.42
ACD/KOC (pH 7.4): 584.08
Polar Surface Area: 93 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 352.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-015  (Modified Grain method)
    MP  (exp database):  223 dec deg C
    Subcooled liquid VP: 6.31E-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):  5.562
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.038E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -9.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4912
   Biowin2 (Non-Linear Model)     :   0.6906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0208  (months      )
   Biowin4 (Primary Survey Model) :   3.3334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6933
   Biowin6 (MITI Non-Linear Model):   0.1239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8728
 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):  8.41E-011 Pa (6.31E-013 mm Hg)
  Log Koa (Koawin est  ): 12.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+004 
       Octanol/air (Koa) model:  0.479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3717 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 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    :  968.9
      Log Koc:  2.986 

 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 = 1.520 (BCF = 33.12)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+008  hours   (5.409E+006 days)
    Half-Life from Model Lake : 1.416E+009  hours   (5.9E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.0449          1.58         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.311           1.3e+004     0          
     Persistence Time: 1.55e+003 hr


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