ChemSpider 2D Image | cardenolide | C23H34O2

cardenolide

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID19954501
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

Card-1-enolid [German] [ACD/IUPAC Name]
Card-1-enolide [ACD/Index Name] [ACD/IUPAC Name]
Card-1-énolide [French] [ACD/IUPAC Name]
cardenolide [Wiki]
29565-36-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 198.8±26.1 °C
Index of Refraction: 1.540
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8819.85
ACD/KOC (pH 5.5): 23214.07
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8819.85
ACD/KOC (pH 7.4): 23214.07
Polar Surface Area: 26 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 317.3±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-006 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):  0.1039
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -1.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3908
   Biowin2 (Non-Linear Model)     :   0.2276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1582  (months      )
   Biowin4 (Primary Survey Model) :   3.2756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4572
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9301
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 7.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  3.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.000282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9232 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.494 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.089E+005
      Log Koc:  5.707 

 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 = 3.646 (BCF = 4429)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000743 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.347  hours
    Half-Life from Model Lake :      191.7  hours   (7.987 days)

 Removal In Wastewater Treatment:
    Total removal:              90.12  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    88.03  percent
    Total to Air:                1.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0641          2.66         1000       
   Water     3.51            1.44e+003    1000       
   Soil      57.5            2.88e+003    1000       
   Sediment  39              1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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