ChemSpider 2D Image | (3beta,5beta,8xi,9xi,15beta)-3,5-Dihydroxy-14,15-epoxybufa-20,22-dienolide | C24H32O5

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

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID9700
  • 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-14,15-epoxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ,15β)-3,5-Dihydroxy-14,15-epoxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ,15β)-3,5-Dihydroxy-14,15-époxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 14,15-epoxy-3,5-dihydroxy-, (3β,5β,8ξ,9ξ,15β)- [ACD/Index Name]
3-β,5-Dihydroxy-14,15-β-epoxy-5-β-bufa-20,22-dienolide
5-β-Bufa-20,22-dienolide, 3-β,5-dihydroxy-14,15-β-epoxy-

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

NSC 234205 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.9±6.0 kJ/mol
Flash Point: 203.0±23.6 °C
Index of Refraction: 1.621
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.20
ACD/KOC (pH 5.5): 277.70
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.20
ACD/KOC (pH 7.4): 277.70
Polar Surface Area: 79 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 304.5±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-014  (Modified Grain method)
    Subcooled liquid VP: 1.02E-011 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):  67.53
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  591.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.908E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -9.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1933
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7571  (months      )
   Biowin4 (Primary Survey Model) :   3.0048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5368
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5960
 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):  1.36E-009 Pa (1.02E-011 mm Hg)
  Log Koa (Koawin est  ): 11.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+003 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5010 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 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    :  206.3
      Log Koc:  2.314 

 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 = 0.791 (BCF = 6.176)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.386E+008  hours   (9.943E+006 days)
    Half-Life from Model Lake : 2.603E+009  hours   (1.085E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0628          1.61         1000       
   Water     30.4            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 1.12e+003 hr




                    

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