ChemSpider 2D Image | (3beta,5beta,8xi,9xi,15beta)-3,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolide | C24H30O6

(3β,5β,8ξ,9ξ,15β)-3,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolide

  • Molecular FormulaC24H30O6
  • Average mass414.491 Da
  • Monoisotopic mass414.204254 Da
  • ChemSpider ID10751
  • defined stereocentres - 7 of 9 defined stereocentres


More details:






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

(3β,5β,8ξ,9ξ,15β)-3,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ,15β)-3,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ,15β)-3,5-Dihydroxy-19-oxo-14,15-époxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 14,15-epoxy-3,5-dihydroxy-19-oxo-, (3β,5β,8ξ,9ξ,15β)- [ACD/Index Name]
3-β,5-Dihydroxy-14,15-β-epoxy-19-oxo-5-β-bufa-20,22-dienolide
4-19-00-03021 [Beilstein]
562-21-0 [RN]
5-β-Bufa-20,22-dienolide, 3-β,5-dihydroxy-14,15-β-epoxy-19-oxo-
Bufa-20,22-dienolide, 14,15-epoxy-3,5-dihydroxy-19-oxo-, (3-β,5-β,15-β)- (9CI)
Bufotalinin

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

BRN 0060938 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.1±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: 217.6±25.0 °C
Index of Refraction: 1.631
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.27
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 88.27
Polar Surface Area: 96 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 301.5±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  1034
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.086E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -12.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0847
   Biowin2 (Non-Linear Model)     :   0.3054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7485  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9062
   Biowin6 (MITI Non-Linear Model):   0.3994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3939
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 13.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  4.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9975 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 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    :  25.86
      Log Koc:  1.413 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.496E+011  hours   (1.456E+010 days)
    Half-Life from Model Lake : 3.813E+012  hours   (1.589E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0227          1.34         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 1.28e+003 hr




                    

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