ChemSpider 2D Image | 6beta-Acetoxy-3beta,8beta,12beta,14beta-tetrahydroxybufa-4,20,22-trienolide | C26H34O8

6β-Acetoxy-3β,8β,12β,14β-tetrahydroxybufa-4,20,22-trienolide

  • Molecular FormulaC26H34O8
  • Average mass474.543 Da
  • Monoisotopic mass474.225372 Da
  • ChemSpider ID553010
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3β,6β,12β)-6-(acetyloxy)-3,8,12,14-tetrahydroxybufa-4,20,22-trienolide
(3β,6β,12β)-6-Acetoxy-3,8,12,14-tetrahydroxybufa-4,20,22-trienolid [German] [ACD/IUPAC Name]
(3β,6β,12β)-6-Acetoxy-3,8,12,14-tetrahydroxybufa-4,20,22-trienolide [ACD/IUPAC Name]
(3β,6β,12β)-6-Acétoxy-3,8,12,14-tétrahydroxybufa-4,20,22-triénolide [French] [ACD/IUPAC Name]
6β-Acetoxy-3β,8β,12β,14β-tetrahydroxybufa-4,20,22-trienolide
Bufa-4,20,22-trienolide, 6-(acetyloxy)-3,8,12,14-tetrahydroxy-, (3β,6β,12β)- [ACD/Index Name]
12[β]-hydroxyscillirosidin
12β-Hydroxyscillirosidin
154233-95-1 [RN]
Acetic acid 3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxo-6H-pyran-3-yl)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 656.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±6.0 kJ/mol
Flash Point: 219.5±25.0 °C
Index of Refraction: 1.632
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 72.11
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 72.11
Polar Surface Area: 134 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 340.0±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-018  (Modified Grain method)
    Subcooled liquid VP: 8.17E-016 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):  1678
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.582E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4517
   Biowin2 (Non-Linear Model)     :   0.4432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9023  (months      )
   Biowin4 (Primary Survey Model) :   3.2661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7871
   Biowin6 (MITI Non-Linear Model):   0.1502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9472
 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):  1.09E-013 Pa (8.17E-016 mm Hg)
  Log Koa (Koawin est  ): 12.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+007 
       Octanol/air (Koa) model:  0.262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1134 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 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    :  2526
      Log Koc:  3.402 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.662E+010  hours   (4.026E+009 days)
    Half-Life from Model Lake : 1.054E+012  hours   (4.392E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0505          0.802        1000       
   Water     55.4            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 730 hr




                    

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