ChemSpider 2D Image | Digoxigenin | C23H34O5

Digoxigenin

  • Molecular FormulaC23H34O5
  • Average mass390.513 Da
  • Monoisotopic mass390.240631 Da
  • ChemSpider ID14728
  • defined stereocentres - 9 of 9 defined stereocentres


More details:



Featured data source



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

(3b,5b,12b)-3,12,14-trihydroxycard-20(22)-enolide
(3β,5β,12β)-3,12,14-Trihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,12β)-3,12,14-Trihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,12β)-3,12,14-Trihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
1672-46-4 [RN]
216-806-2 [EINECS]
card-20(22)-enolide, 3,12,14-trihydroxy-, (3b,5b,12b)-
Card-20(22)-enolide, 3,12,14-trihydroxy-, (3β,5β,12β)-
Card-20(22)-enolide, 3,12,14-trihydroxy-, (3β,5β,12β)- [ACD/Index Name]
D20:22-3b,12b,14,21-Tetrahydroxynorcholenic Acid Lactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:42098 [DBID]
BRN 0096479 [DBID]
HSDB 7108 [DBID]
Prestwick0_000883 [DBID]
Prestwick1_000883 [DBID]
SPBio_002885 [DBID]
ZINC03982471 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.0±6.0 kJ/mol
Flash Point: 203.0±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: 1.21
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.71
ACD/KOC (pH 5.5): 135.98
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.71
ACD/KOC (pH 7.4): 135.98
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) =  1.10
       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):  8.41E-015  (Modified Grain method)
    MP  (exp database):  222 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):  402.9
       log Kow used: 1.10 (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]:  1.073E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (exp database)
  Log Kaw used:  -9.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.129
      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  ): 10.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0994 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 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    :  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 = 0.147 (BCF = 1.403)
       log Kow used: 1.10 (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:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0888          1.67         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 823 hr




                    

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