ChemSpider 2D Image | Panaxadiol | C30H52O3

Panaxadiol

  • Molecular FormulaC30H52O3
  • Average mass460.732 Da
  • Monoisotopic mass460.391632 Da
  • ChemSpider ID66186

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-3a,3b,6,6,9a-pentamethyl-1-[(2R)-2,6,6-trimethyloxan-2-yl]-dodecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol
(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-3a,3b,6,6,9a-pentamethyl-1-[(2R)-2,6,6-trimethyloxan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthrene-7,11-diol
(3β,12β,20R)-20,25-Epoxydammaran-3,12-diol [German] [ACD/IUPAC Name]
(3β,12β,20R)-20,25-Epoxydammarane-3,12-diol [ACD/IUPAC Name]
(3β,12β,20R)-20,25-Époxydammarane-3,12-diol [French] [ACD/IUPAC Name]
19666-76-3 [RN]
Dammarane-3,12-diol, 20,25-epoxy-, (3β,12β,20R)- [ACD/Index Name]
Panaxadiol
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 308879 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 531.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 275.1±28.7 °C
Index of Refraction: 1.515
Molar Refractivity: 135.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 111454.40
ACD/KOC (pH 5.5): 142656.20
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 111454.40
ACD/KOC (pH 7.4): 142656.20
Polar Surface Area: 50 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 449.3±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-013  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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]:  6.719E-010 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)         :  -0.6053
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2195  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5115  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3461
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7610
 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):  6.57E-009 Pa (4.93E-011 mm Hg)
  Log Koa (Koawin est  ): 14.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  456 
       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 =  57.5234 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 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    :  2.258E+004
      Log Koc:  4.354 

 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       0.0152          4.46         1000       
   Water     0.743           4.32e+003    1000       
   Soil      42.1            8.64e+003    1000       
   Sediment  57.1            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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