ChemSpider 2D Image | (3beta,5alpha,9xi,12beta)-3,12-Diacetoxy-14-hydroxycard-20(22)-enolide | C27H38O7

(3β,5α,9ξ,12β)-3,12-Diacetoxy-14-hydroxycard-20(22)-enolide

  • Molecular FormulaC27H38O7
  • Average mass474.586 Da
  • Monoisotopic mass474.261749 Da
  • ChemSpider ID17467204

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3β,5α,9ξ,12β)-3,12-Diacetoxy-14-hydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5α,9ξ,12β)-3,12-Diacetoxy-14-hydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5α,9ξ,12β)-3,12-Diacétoxy-14-hydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3,12-bis(acetyloxy)-14-hydroxy-, (3β,5α,9ξ,12β)- [ACD/Index Name]
(3S,5S,8R,10S,12R,13S,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diyl diacetate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 589.2±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: 190.9±23.6 °C
    Index of Refraction: 1.562
    Molar Refractivity: 123.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.83
    ACD/KOC (pH 5.5): 842.80
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.83
    ACD/KOC (pH 7.4): 842.80
    Polar Surface Area: 99 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 380.9±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  6.155
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.721E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -11.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4924
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9346  (months      )
   Biowin4 (Primary Survey Model) :   3.3896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7943
   Biowin6 (MITI Non-Linear Model):   0.2347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8863
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 14.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7506 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  9.687E+004
      Log Koc:  4.986 

 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 = 1.769 (BCF = 58.71)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+010  hours   (5.485E+008 days)
    Half-Life from Model Lake : 1.436E+011  hours   (5.983E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0265          1.8          1000       
   Water     12.6            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.523           1.3e+004     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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