ChemSpider 2D Image | (3beta,5beta)-3,11,14-Trihydroxy-12-oxobufa-9(11),20,22-trienolide | C24H30O6

(3β,5β)-3,11,14-Trihydroxy-12-oxobufa-9(11),20,22-trienolide

  • Molecular FormulaC24H30O6
  • Average mass414.491 Da
  • Monoisotopic mass414.204254 Da
  • ChemSpider ID19989978

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,5β)-3,11,14-Trihydroxy-12-oxobufa-9(11),20,22-trienolid [German] [ACD/IUPAC Name]
(3β,5β)-3,11,14-Trihydroxy-12-oxobufa-9(11),20,22-trienolide [ACD/IUPAC Name]
(3β,5β)-3,11,14-Trihydroxy-12-oxobufa-9(11),20,22-triénolide [French] [ACD/IUPAC Name]
Bufa-9(11),20,22-trienolide, 3,11,14-trihydroxy-12-oxo-, (3β,5β)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 661.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±6.0 kJ/mol
Flash Point: 229.3±25.0 °C
Index of Refraction: 1.634
Molar Refractivity: 108.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.35
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.78
ACD/KOC (pH 7.4): 89.60
Polar Surface Area: 104 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 303.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-017  (Modified Grain method)
    Subcooled liquid VP: 6.71E-015 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):  26.69
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.846 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.596E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4969
   Biowin2 (Non-Linear Model)     :   0.1011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0845  (months      )
   Biowin4 (Primary Survey Model) :   3.2550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6729
   Biowin6 (MITI Non-Linear Model):   0.1553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1831
 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):  8.95E-013 Pa (6.71E-015 mm Hg)
  Log Koa (Koawin est  ): 9.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+006 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0854 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2874 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 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    :  346
      Log Koc:  2.539 

 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 = 1.076 (BCF = 11.91)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+006  hours   (4.73E+004 days)
    Half-Life from Model Lake : 1.238E+007  hours   (5.16E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.0342          0.965        1000       
   Water     23.1            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  0.142           1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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