ChemSpider 2D Image | anisodorin 1 | C25H40O5

anisodorin 1

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID8892377

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-3-Acetoxy-2-hydroxypropyl (5β,8α,9β,10α,14α)-8-methyl-13-methylenepodocarpane-14-carboxylate [ACD/IUPAC Name]
(2S)-3-Acetoxy-2-hydroxypropyl-(5β,8α,9β,10α,14α)-8-methyl-13-methylenpodocarpan-14-carboxylat [German] [ACD/IUPAC Name]
(5β,8α,9β,10α,14α)-8-Méthyl-13-méthylènepodocarpane-14-carboxylate de (2S)-3-acétoxy-2-hydroxypropyle [French] [ACD/IUPAC Name]
1-Phenanthrenecarboxylic acid, tetradecahydro-4b,8,8,10a-tetramethyl-2-methylene-, (2S)-3-(acetyloxy)-2-hydroxypropyl ester, (1S,4aS,4bR,8aR,10aS)- [ACD/Index Name]
anisodorin 1

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 154.3±13.9 °C
Index of Refraction: 1.518
Molar Refractivity: 116.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27298.61
ACD/KOC (pH 5.5): 52116.38
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27298.52
ACD/KOC (pH 7.4): 52116.21
Polar Surface Area: 73 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 384.2±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  0.07335
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.176E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -7.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5026
   Biowin2 (Non-Linear Model)     :   0.7583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0737  (months      )
   Biowin4 (Primary Survey Model) :   3.3680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7503
   Biowin6 (MITI Non-Linear Model):   0.4153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0707
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 13.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7871 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7677
      Log Koc:  3.885 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.209E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.369  days   
  Kb Half-Life at pH 7:       1.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.811 (BCF = 6464)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.606E+006  hours   (1.502E+005 days)
    Half-Life from Model Lake : 3.934E+007  hours   (1.639E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0223          2.7          1000       
   Water     3.26            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  52.4            1.3e+004     0          
     Persistence Time: 3.96e+003 hr

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