ChemSpider 2D Image | 17a-Strophadogenin | C23H32O7

17a-Strophadogenin

  • Molecular FormulaC23H32O7
  • Average mass420.496 Da
  • Monoisotopic mass420.214813 Da
  • ChemSpider ID10259292

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5β,16β,17α)-3,5,14,16-Tetrahydroxy-19-oxocard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,16β,17α)-3,5,14,16-Tetrahydroxy-19-oxocard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,16β,17α)-3,5,14,16-Tétrahydroxy-19-oxocard-20(22)-énolide [French] [ACD/IUPAC Name]
17a-Strophadogenin
Card-20(22)-enolide, 3,5,14,16-tetrahydroxy-19-oxo-, (3β,5β,16β,17α)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 664.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.8±6.0 kJ/mol
Flash Point: 230.4±25.0 °C
Index of Refraction: 1.697
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.16
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.16
Polar Surface Area: 124 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 92.0±3.0 dyne/cm
Molar Volume: 279.4±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-017  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  3.513e+004
       log Kow used: -1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.717E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -13.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5879
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9039  (months      )
   Biowin4 (Primary Survey Model) :   3.3118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0554
   Biowin6 (MITI Non-Linear Model):   0.6703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9769
 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):  1.65E-012 Pa (1.24E-014 mm Hg)
  Log Koa (Koawin est  ): 12.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+006 
       Octanol/air (Koa) model:  0.422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8413 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 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    :  374.5
      Log Koc:  2.573 

 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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+012  hours   (8.625E+010 days)
    Half-Life from Model Lake : 2.258E+013  hours   (9.409E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0763          1.39         1000       
   Water     55              1.44e+003    1000       
   Soil      44.8            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 763 hr

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