ChemSpider 2D Image | (3beta,5beta,8xi,9xi)-3-Acetoxy-5,14,19-trihydroxybufa-20,22-dienolide | C26H36O7

(3β,5β,8ξ,9ξ)-3-Acetoxy-5,14,19-trihydroxybufa-20,22-dienolide

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID52372

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3β,5β,8ξ,9ξ)-3-Acetoxy-5,14,19-trihydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ)-3-Acetoxy-5,14,19-trihydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ)-3-Acétoxy-5,14,19-trihydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3-(acetyloxy)-5,14,19-trihydroxy-, (3β,5β,8ξ,9ξ)- [ACD/Index Name]
100991-83-1 [RN]
3-β,5,14,19-Tetrahydroxy-5-β-bufa-20,22-dienolide 3-acetate
4-18-00-03150 [Beilstein]
5-SS-BUFA-20,22-DIENOLIDE, 3-β,5,14,19-TETRAHYDROXY-, 3-ACETATE
5-β-Bufa-20,22-dienolide, 3-β,5,14,19-tetrahydroxy-, 3-acetate
Hellebrigeninmonoacetat [German]
More...

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

BRN 0062469 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 208.9±25.0 °C
Index of Refraction: 1.604
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.70
ACD/KOC (pH 5.5): 120.90
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.70
ACD/KOC (pH 7.4): 120.90
Polar Surface Area: 113 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 349.0±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-017  (Modified Grain method)
    Subcooled liquid VP: 1.1E-014 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):  73.17
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2487.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.609E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -10.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.2410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7733  (months      )
   Biowin4 (Primary Survey Model) :   3.1569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7571
   Biowin6 (MITI Non-Linear Model):   0.2473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3004
 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):  1.47E-012 Pa (1.1E-014 mm Hg)
  Log Koa (Koawin est  ): 12.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+006 
       Octanol/air (Koa) model:  0.486 
   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 = 111.9825 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 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    :  1791
      Log Koc:  3.253 

 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 = 0.420 (BCF = 2.629)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.611E+009  hours   (1.504E+008 days)
    Half-Life from Model Lake : 3.939E+010  hours   (1.641E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0776          1.59         1000       
   Water     42              1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 904 hr

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