ChemSpider 2D Image | 20,22-Dihydrodigoxigenin | C23H36O5

20,22-Dihydrodigoxigenin

  • Molecular FormulaC23H36O5
  • Average mass392.529 Da
  • Monoisotopic mass392.256287 Da
  • ChemSpider ID85094

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5β,12β)-3,12,14-Trihydroxycardanolid [German] [ACD/IUPAC Name]
(3β,5β,12β)-3,12,14-Trihydroxycardanolide [ACD/IUPAC Name]
(3β,5β,12β)-3,12,14-Trihydroxycardanolide [French] [ACD/IUPAC Name]
20,22-Dihydrodigoxigenin
224-666-9 [EINECS]
4442-12-0 [RN]
Cardanolide, 3,12,14-trihydroxy-, (3β,5β,12β)-
Cardanolide, 3,12,14-trihydroxy-, (3β,5β,12β)- [ACD/Index Name]
(5β)-3β,12β,14-Trihydroxycardanolide
(R)-4-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-Trihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-dihydro-furan-2-one
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  • Miscellaneous

    • Chemical Class:

      A hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5<stereo>beta</stereo>-cardanolide with hydroxy groups at the 3<stereo>beta</stereo>-, 12<stereo>beta</stereo>- and 14<stereo>beta</stereo>-positions. ChEBI CHEBI:71004
      A hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. ChEBI CHEBI:71004
      A hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and; 14beta-positions. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71004

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 198.3±23.6 °C
Index of Refraction: 1.591
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.89
ACD/KOC (pH 5.5): 138.56
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.89
ACD/KOC (pH 7.4): 138.56
Polar Surface Area: 87 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 309.8±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-015  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  123.5
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2552.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-011  atm-m3/mole
   Group Method:   3.62E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.965E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -8.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5005
   Biowin2 (Non-Linear Model)     :   0.1947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1555  (months      )
   Biowin4 (Primary Survey Model) :   3.3089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6984
   Biowin6 (MITI Non-Linear Model):   0.1601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8124
 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):  1.93E-010 Pa (1.45E-012 mm Hg)
  Log Koa (Koawin est  ): 10.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+004 
       Octanol/air (Koa) model:  0.00713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8748 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1966
      Log Koc:  3.294 

 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 = 0.599 (BCF = 3.972)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.809E+007  hours   (1.17E+006 days)
    Half-Life from Model Lake : 3.064E+008  hours   (1.277E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.161           4.44         1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 1.05e+003 hr

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