ChemSpider 2D Image | GITOXIGENIN | C23H34O5

GITOXIGENIN

  • Molecular FormulaC23H34O5
  • Average mass390.513 Da
  • Monoisotopic mass390.240631 Da
  • ChemSpider ID309300
  • defined stereocentres - 9 of 9 defined stereocentres


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(3b,5b,16b)-3,14,16-Trihydroxycard-20(22)-enolide
(3β,5β,16β)-3,14,16-Trihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,16β)-3,14,16-Trihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,16β)-3,14,16-Trihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
16β-Hydroxydigitoxigenin
16-β-Hydroxydigitoxigenin
208-886-2 [EINECS]
545-26-6 [RN]
Card-20(22)-enolide, 3,14,16-trihydroxy-, (3β,5β,16β)- [ACD/Index Name]
D20,22-3,14,16,21-Tetrahydroxynorcholenic Acid Lactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:38105 [DBID]
G36K2H8SME [DBID]
G4635_SIGMA [DBID]
NCI60_003893 [DBID]
NSC407807 [DBID]
UNII:G36K2H8SME [DBID]
UNII-G36K2H8SME [DBID]
ZINC03978407 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 591.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 101.2±6.0 kJ/mol
    Flash Point: 203.6±23.6 °C
    Index of Refraction: 1.609
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.43
    ACD/KOC (pH 5.5): 160.08
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.43
    ACD/KOC (pH 7.4): 160.08
    Polar Surface Area: 87 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 301.0±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) =  1.60
        Log Kow (Exper. database match) =  1.60
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  537.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.03E-015  (Modified Grain method)
        MP  (exp database):  234 deg C
        Subcooled liquid VP: 1.08E-012 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):  150.7
           log Kow used: 1.60 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3427.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.29E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.056E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.60  (exp database)
      Log Kaw used:  -9.029  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.629
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5015
       Biowin2 (Non-Linear Model)     :   0.1992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1600  (months      )
       Biowin4 (Primary Survey Model) :   3.3118  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6784
       Biowin6 (MITI Non-Linear Model):   0.1574
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8053
     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):  1.44E-010 Pa (1.08E-012 mm Hg)
      Log Koa (Koawin est  ): 10.629
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.08E+004 
           Octanol/air (Koa) model:  0.0104 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.455 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  81.9100 E-12 cm3/molecule-sec
          Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.567 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    :  1942
          Log Koc:  3.288 
    
     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 = 0.532 (BCF = 3.404)
           log Kow used: 1.60 (expkow database)
    
     Volatilization from Water:
        Henry LC:  2.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.052E+007  hours   (2.105E+006 days)
        Half-Life from Model Lake : 5.512E+008  hours   (2.297E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.01  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  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       0.0777          1.7          1000       
       Water     38.6            1.44e+003    1000       
       Soil      61.2            2.88e+003    1000       
       Sediment  0.105           1.3e+004     0          
         Persistence Time: 959 hr
    
    
    
    
                        

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