ChemSpider 2D Image | (3beta,5beta,9xi)-3,5,14-Trihydroxy-19-oxocard-20(22)-enolide | C23H32O6

(3β,5β,9ξ)-3,5,14-Trihydroxy-19-oxocard-20(22)-enolide

  • Molecular FormulaC23H32O6
  • Average mass404.497 Da
  • Monoisotopic mass404.219879 Da
  • ChemSpider ID7998263

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3β,5β,9ξ)-3,5,14-Trihydroxy-19-oxocard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,9ξ)-3,5,14-Trihydroxy-19-oxocard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,9ξ)-3,5,14-Trihydroxy-19-oxocard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3,5,14-trihydroxy-19-oxo-, (3β,5β,9ξ)- [ACD/Index Name]
(1R,3aS,3bR,5aS,7S,9aS,11aR)-3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
(3S,5S,8R,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
(3S,5S,8R,10S,13R,14S,17R)-3,5,14-Trihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthrene-10-carbaldehyde
(3S,5S,8R,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
3,5,14-Trihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthrene-10-carbaldehyde
66-28-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 620.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 105.5±6.0 kJ/mol
    Flash Point: 214.9±25.0 °C
    Index of Refraction: 1.675
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.86
    ACD/KOC (pH 5.5): 54.34
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.86
    ACD/KOC (pH 7.4): 54.34
    Polar Surface Area: 104 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 82.2±3.0 dyne/cm
    Molar Volume: 282.4±3.0 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) =  0.15
    Log Kow (Exper. database match) =  0.64
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-015  (Modified Grain method)
    MP  (exp database):  173 dec deg C
    Subcooled liquid VP: 2.1E-013 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):  815.7
       log Kow used: 0.64 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3385e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.013E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (exp database)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4368
   Biowin2 (Non-Linear Model)     :   0.9399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7793  (months      )
   Biowin4 (Primary Survey Model) :   3.2054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9491
   Biowin6 (MITI Non-Linear Model):   0.6302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2691
 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):  2.8E-011 Pa (2.1E-013 mm Hg)
  Log Koa (Koawin est  ): 12.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+005 
       Octanol/air (Koa) model:  1.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0313 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 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    :  226.5
      Log Koc:  2.355 

 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: 0.64 (expkow database)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.406E+010  hours   (3.086E+009 days)
    Half-Life from Model Lake : 8.079E+011  hours   (3.366E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0581          1.43         1000       
   Water     50.8            1.44e+003    1000       
   Soil      49              2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 864 hr

    Click to predict properties on the Chemicalize site


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