ChemSpider 2D Image | anisodorin 3 | C25H42O6

anisodorin 3

  • Molecular FormulaC25H42O6
  • Average mass438.597 Da
  • Monoisotopic mass438.298126 Da
  • ChemSpider ID8893219
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S)-3-Acetoxy-2-hydroxypropyl (5β,8α,9β,10α,13α,14α)-13-hydroxy-8,13-dimethylpodocarpane-14-carboxylate [ACD/IUPAC Name]
(2S)-3-Acetoxy-2-hydroxypropyl-(5β,8α,9β,10α,13α,14α)-13-hydroxy-8,13-dimethylpodocarpan-14-carboxylat [German] [ACD/IUPAC Name]
(5β,8α,9β,10α,13α,14α)-13-Hydroxy-8,13-diméthylpodocarpane-14-carboxylate de (2S)-3-acétoxy-2-hydroxypropyle [French] [ACD/IUPAC Name]
1-Phenanthrenecarboxylic acid, tetradecahydro-2-hydroxy-2,4b,8,8,10a-pentamethyl-, (2S)-3-(acetyloxy)-2-hydroxypropyl ester, (1R,2S,4aS,4bR,8aR,10aS)- [ACD/Index Name]
anisodorin 3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 163.4±17.8 °C
Index of Refraction: 1.504
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 6001.95
ACD/KOC (pH 5.5): 17623.56
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 6001.93
ACD/KOC (pH 7.4): 17623.51
Polar Surface Area: 93 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 398.7±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 6.01E-010 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):  0.1488
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-011  atm-m3/mole
   Group Method:   5.73E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.275E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3101
   Biowin2 (Non-Linear Model)     :   0.3025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8218  (months      )
   Biowin4 (Primary Survey Model) :   3.1885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7524
   Biowin6 (MITI Non-Linear Model):   0.3773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3374
 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):  8.01E-008 Pa (6.01E-010 mm Hg)
  Log Koa (Koawin est  ): 14.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.4 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3318 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345
      Log Koc:  2.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.323E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.643  days   
  Kb Half-Life at pH 7:       1.660  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.972 (BCF = 937)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.885E+007  hours   (3.702E+006 days)
    Half-Life from Model Lake : 9.693E+008  hours   (4.039E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0521          6.7          1000       
   Water     8.2             1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  15              1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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