ChemSpider 2D Image | (3beta,5beta)-3-Acetoxycarda-14,16,20(22)-trienolide | C25H32O4

(3β,5β)-3-Acetoxycarda-14,16,20(22)-trienolide

  • Molecular FormulaC25H32O4
  • Average mass396.519 Da
  • Monoisotopic mass396.230072 Da
  • ChemSpider ID10049146

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β,5β)-3-Acetoxycarda-14,16,20(22)-trienolid [German] [ACD/IUPAC Name]
(3β,5β)-3-Acetoxycarda-14,16,20(22)-trienolide [ACD/IUPAC Name]
(3β,5β)-3-Acétoxycarda-14,16,20(22)-triénolide [French] [ACD/IUPAC Name]
Carda-14,16,20(22)-trienolide, 3-(acetyloxy)-, (3β,5β)- [ACD/Index Name]
(3S,5R,8R,9S,10S,13S)-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
[(3S,5R,8R,9S,10S,13S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
13714-20-0 [RN]

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

ZINC04044393 [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: 546.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 274.5±28.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 110.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2952.69
    ACD/KOC (pH 5.5): 10606.62
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2952.69
    ACD/KOC (pH 7.4): 10606.62
    Polar Surface Area: 53 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 46.7±5.0 dyne/cm
    Molar Volume: 333.3±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-010  (Modified Grain method)
    Subcooled liquid VP: 4.69E-008 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):  0.1503
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -4.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5393
   Biowin2 (Non-Linear Model)     :   0.8900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1791  (months      )
   Biowin4 (Primary Survey Model) :   3.4267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5826
   Biowin6 (MITI Non-Linear Model):   0.1528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7503
 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):  6.25E-006 Pa (4.69E-008 mm Hg)
  Log Koa (Koawin est  ): 9.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.000887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.0663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.2907 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.23E+005
      Log Koc:  5.348 

 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 = 3.205 (BCF = 1601)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1467  hours   (61.11 days)
    Half-Life from Model Lake : 1.617E+004  hours   (673.6 days)

 Removal In Wastewater Treatment:
    Total removal:              79.81  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0214          1.08         1000       
   Water     8.3             1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  29.5            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement