ChemSpider 2D Image | Methandriol diacetate | C24H36O4

Methandriol diacetate

  • Molecular FormulaC24H36O4
  • Average mass388.540 Da
  • Monoisotopic mass388.261353 Da
  • ChemSpider ID92334
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β,17β)-17-Methylandrost-5-en-3,17-diyl-diacetat [German] [ACD/IUPAC Name]
(3β,17β)-17-Methylandrost-5-ene-3,17-diyl diacetate [ACD/IUPAC Name]
Androst-5-ene-3,17-diol, 17-methyl-, diacetate, (3β,17β)- [ACD/Index Name]
Diacétate de (3β,17β)-17-méthylandrost-5-ène-3,17-diyle [French] [ACD/IUPAC Name]
Methandriol diacetate [Wiki]
UNII:Z142SX9228
Z142SX9228
[(3S,8R,9S,10R,13S,14S,17S)-3-acetoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ethanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 453.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 215.7±27.1 °C
Index of Refraction: 1.531
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16136.22
ACD/KOC (pH 5.5): 35771.05
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16136.22
ACD/KOC (pH 7.4): 35771.05
Polar Surface Area: 53 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 350.0±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-007  (Modified Grain method)
    Subcooled liquid VP: 7.56E-006 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):  0.02952
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.854E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -3.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3591
   Biowin2 (Non-Linear Model)     :   0.6179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9846  (months      )
   Biowin4 (Primary Survey Model) :   3.2848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6624
   Biowin6 (MITI Non-Linear Model):   0.2494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0966
 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):  0.00101 Pa (7.56E-006 mm Hg)
  Log Koa (Koawin est  ): 9.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0971 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4714 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.228E+004
      Log Koc:  4.965 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.581E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.728  days   
  Kb Half-Life at pH 7:       1.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.886 (BCF = 7698)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      325.3  hours   (13.55 days)
    Half-Life from Model Lake :       3714  hours   (154.7 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.20  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       0.0182          1.42         1000       
   Water     3.16            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 3.68e+003 hr




                    

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