ChemSpider 2D Image | 3-Acetyldigitoxigenin | C25H36O5

3-Acetyldigitoxigenin

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID9091977
  • defined stereocentres - 8 of 8 defined stereocentres


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

(3β,5β)-3-Acetoxy-14-hydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β)-3-Acetoxy-14-hydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β)-3-Acétoxy-14-hydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
3-Acetyldigitoxigenin
Card-20(22)-enolide, 3-(acetyloxy)-14-hydroxy-, (3β,5β)- [ACD/Index Name]
(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
[(3S,5R,10S,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetate
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1HY0Q0QZ61 [DBID]
UNII:1HY0Q0QZ61 [DBID]
UNII-1HY0Q0QZ61 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 553.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 183.6±23.6 °C
Index of Refraction: 1.565
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.71
ACD/KOC (pH 5.5): 2145.74
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.71
ACD/KOC (pH 7.4): 2145.74
Polar Surface Area: 73 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 345.2±5.0 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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-013  (Modified Grain method)
    Subcooled liquid VP: 8.49E-011 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):  5.012
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.136E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -8.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3458
   Biowin2 (Non-Linear Model)     :   0.5207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9227  (months      )
   Biowin4 (Primary Survey Model) :   3.2443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6301
   Biowin6 (MITI Non-Linear Model):   0.1672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1380
 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):  1.13E-008 Pa (8.49E-011 mm Hg)
  Log Koa (Koawin est  ): 12.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  265 
       Octanol/air (Koa) model:  0.811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4255 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.823 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    :  1.05E+004
      Log Koc:  4.021 

 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 = 2.179 (BCF = 151)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+007  hours   (1.223E+006 days)
    Half-Life from Model Lake : 3.203E+008  hours   (1.335E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.046           1.84         1000       
   Water     13.3            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  2.1             1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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