ChemSpider 2D Image | (3alpha,9xi,24R)-20,24-Epoxydammarane-3,25-diol | C30H52O3

(3α,9ξ,24R)-20,24-Epoxydammarane-3,25-diol

  • Molecular FormulaC30H52O3
  • Average mass460.732 Da
  • Monoisotopic mass460.391632 Da
  • ChemSpider ID17460563

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3α,9ξ,24R)-20,24-Epoxydammaran-3,25-diol [German] [ACD/IUPAC Name]
(3α,9ξ,24R)-20,24-Epoxydammarane-3,25-diol [ACD/IUPAC Name]
(3α,9ξ,24R)-20,24-Époxydammarane-3,25-diol [French] [ACD/IUPAC Name]
Dammarane-3,25-diol, 20,24-epoxy-, (3α,9ξ,24R)- [ACD/Index Name]
(3R,5R,8R,10R,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]phenanthren-3-ol

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 533.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±6.0 kJ/mol
    Flash Point: 276.5±20.4 °C
    Index of Refraction: 1.521
    Molar Refractivity: 135.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.90
    ACD/LogD (pH 5.5): 7.17
    ACD/BCF (pH 5.5): 166238.55
    ACD/KOC (pH 5.5): 189922.48
    ACD/LogD (pH 7.4): 7.17
    ACD/BCF (pH 7.4): 166238.55
    ACD/KOC (pH 7.4): 189922.48
    Polar Surface Area: 50 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 443.4±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 9.24E-011 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):  0.0004349
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-009  atm-m3/mole
   Group Method:   2.62E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -6.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7640
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0596  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3821  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1850
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8938
 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):  1.23E-008 Pa (9.24E-011 mm Hg)
  Log Koa (Koawin est  ): 14.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  244 
       Octanol/air (Koa) model:  33.1 
   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 =  78.1681 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.642 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    :  2.223E+004
      Log Koc:  4.347 

 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 = 4.026 (BCF = 1.061e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+005  hours   (7769 days)
    Half-Life from Model Lake : 2.034E+006  hours   (8.476E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.012           3.28         1000       
   Water     0.751           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.7            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

    Click to predict properties on the Chemicalize site


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