ChemSpider 2D Image | (3beta,9xi)-3,14,19-Trihydroxycarda-4,20(22)-dienolide | C23H32O5

(3β,9ξ)-3,14,19-Trihydroxycarda-4,20(22)-dienolide

  • Molecular FormulaC23H32O5
  • Average mass388.497 Da
  • Monoisotopic mass388.224976 Da
  • ChemSpider ID17466657

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3β,9ξ)-3,14,19-Trihydroxycarda-4,20(22)-dienolid [German] [ACD/IUPAC Name]
(3β,9ξ)-3,14,19-Trihydroxycarda-4,20(22)-dienolide [ACD/IUPAC Name]
(3β,9ξ)-3,14,19-Trihydroxycarda-4,20(22)-diénolide [French] [ACD/IUPAC Name]
Carda-4,20(22)-dienolide, 3,14,19-trihydroxy-, (3β,9ξ)- [ACD/Index Name]
3-[(3S,8R,10S,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 104.9±6.0 kJ/mol
    Flash Point: 214.6±25.0 °C
    Index of Refraction: 1.618
    Molar Refractivity: 104.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.47
    ACD/KOC (pH 5.5): 160.55
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.47
    ACD/KOC (pH 7.4): 160.55
    Polar Surface Area: 87 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 60.5±5.0 dyne/cm
    Molar Volume: 297.3±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-015  (Modified Grain method)
    Subcooled liquid VP: 4.62E-013 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):  158.2
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4413.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.046E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -9.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5024
   Biowin2 (Non-Linear Model)     :   0.2038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1644  (months      )
   Biowin4 (Primary Survey Model) :   3.3148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7147
   Biowin6 (MITI Non-Linear Model):   0.2846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8522
 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):  6.16E-011 Pa (4.62E-013 mm Hg)
  Log Koa (Koawin est  ): 10.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+004 
       Octanol/air (Koa) model:  0.00986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7852 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  2333
      Log Koc:  3.368 

 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 = 0.524 (BCF = 3.344)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.869E+007  hours   (2.029E+006 days)
    Half-Life from Model Lake : 5.312E+008  hours   (2.213E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0423          0.862        1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 934 hr

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