ChemSpider 2D Image | (3alpha,5xi,9xi,12beta,24R)-20,24-Epoxydammarane-3,12,25-triol | C30H52O4

(3α,5ξ,9ξ,12β,24R)-20,24-Epoxydammarane-3,12,25-triol

  • Molecular FormulaC30H52O4
  • Average mass476.732 Da
  • Monoisotopic mass476.386566 Da
  • ChemSpider ID17464589

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(3α,5ξ,9ξ,12β,24R)-20,24-Epoxydammaran-3,12,25-triol [German] [ACD/IUPAC Name]
(3α,5ξ,9ξ,12β,24R)-20,24-Epoxydammarane-3,12,25-triol [ACD/IUPAC Name]
(3α,5ξ,9ξ,12β,24R)-20,24-Époxydammarane-3,12,25-triol [French] [ACD/IUPAC Name]
Dammarane-3,12,25-triol, 20,24-epoxy-, (3α,5ξ,9ξ,12β,24R)- [ACD/Index Name]
(3R,8R,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 563.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±6.0 kJ/mol
    Flash Point: 294.8±28.7 °C
    Index of Refraction: 1.533
    Molar Refractivity: 136.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13661.68
    ACD/KOC (pH 5.5): 31752.79
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13661.68
    ACD/KOC (pH 7.4): 31752.79
    Polar Surface Area: 70 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 440.3±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.007087
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-010  atm-m3/mole
   Group Method:   4.99E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -7.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6129
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1842  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4884  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2912
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6016
 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):  2.53E-010 Pa (1.9E-012 mm Hg)
  Log Koa (Koawin est  ): 14.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  26.1 
   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 =  87.1677 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 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    :  3.676E+004
      Log Koc:  4.565 

 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 = 3.946 (BCF = 8836)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.176E+006  hours   (2.157E+005 days)
    Half-Life from Model Lake : 5.646E+007  hours   (2.353E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.013           2.94         1000       
   Water     1.5             4.32e+003    1000       
   Soil      48.8            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 9.33e+003 hr

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