ChemSpider 2D Image | DIGITOGENIN | C27H44O5

DIGITOGENIN

  • Molecular FormulaC27H44O5
  • Average mass448.635 Da
  • Monoisotopic mass448.318878 Da
  • ChemSpider ID390462

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(25R)-5a-Spirostan-2a,3b,15b-triol
(2a,3b,5a,15b,25R)-Spirostan-2,3,15-triol
(2α,3β,5α,15β,25R)-Spirostan-2,3,15-triol [ACD/IUPAC Name]
(2α,3β,5α,15β,25R)-Spirostan-2,3,15-triol [German] [ACD/IUPAC Name]
(2α,3β,5α,15β,25R)-Spirostan-2,3,15-triol [French] [ACD/IUPAC Name]
511-34-2 [RN]
DIGITOGENIN
Spirostan-2,3,15-triol, (2α,3β,5α,15β,25R)- [ACD/Index Name]
(25R)-5α-spirostan-2α,3β,15β-triol
11024-24-1 [RN]
More...

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

0KY44Q8S8O [DBID]
C08896 [DBID]
UNII:0KY44Q8S8O [DBID]
UNII-0KY44Q8S8O [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.5±6.0 kJ/mol
Flash Point: 299.7±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 122.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 242.26
ACD/KOC (pH 5.5): 1771.24
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 242.26
ACD/KOC (pH 7.4): 1771.24
Polar Surface Area: 79 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 370.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.2458
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -10.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2364
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0339  (months      )
   Biowin4 (Primary Survey Model) :   3.1090  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3827
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2473
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 14.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  80.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7783 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 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    :  1225
      Log Koc:  3.088 

 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 = 2.718 (BCF = 522.8)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.049E+008  hours   (2.521E+007 days)
    Half-Life from Model Lake : 6.599E+009  hours   (2.75E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.064           3.03         1000       
   Water     11.4            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  9.75            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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