ChemSpider 2D Image | (5alpha,8xi,9xi,10xi,13xi,14xi)-5-Methylandrost-16-ene-3,11,17-triyl triacetate | C26H38O6

(5α,8ξ,9ξ,10ξ,13ξ,14ξ)-5-Methylandrost-16-ene-3,11,17-triyl triacetate

  • Molecular FormulaC26H38O6
  • Average mass446.576 Da
  • Monoisotopic mass446.266846 Da
  • ChemSpider ID2103644
  • defined stereocentres - 1 of 8 defined stereocentres


More details:






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

(5α,8ξ,9ξ,10ξ,13ξ,14ξ)-5-Methylandrost-16-en-3,11,17-triyl-triacetat [German] [ACD/IUPAC Name]
(5α,8ξ,9ξ,10ξ,13ξ,14ξ)-5-Methylandrost-16-ene-3,11,17-triyl triacetate [ACD/IUPAC Name]
Androst-16-ene-3,11,17-triol, 5-methyl-, triacetate, (5α,8ξ,9ξ,10ξ,13ξ,14ξ)- [ACD/Index Name]
Triacétate de (5α,8ξ,9ξ,10ξ,13ξ,14ξ)-5-méthylandrost-16-ène-3,11,17-triyle [French] [ACD/IUPAC Name]
[(5S)-3,17-DIACETYLOXY-5,10,13-TRIMETHYL-1,2,3,4,6,7,8,9,11,12,14,15-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-11-YL]ACETATE
11,17-di(acetyloxy)-5,10,13-trimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

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

CDS1_000976 [DBID]
DivK1c_002016 [DBID]
Maybridge1_005728 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 216.2±30.2 °C
Index of Refraction: 1.532
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4158.29
ACD/KOC (pH 5.5): 13552.28
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4158.29
ACD/KOC (pH 7.4): 13552.28
Polar Surface Area: 79 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 385.7±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-008  (Modified Grain method)
    Subcooled liquid VP: 5.6E-007 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):  0.03657
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.005E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -5.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5057
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9965  (months      )
   Biowin4 (Primary Survey Model) :   3.4300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8266
   Biowin6 (MITI Non-Linear Model):   0.3367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8448
 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):  7.47E-005 Pa (5.6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0402 
       Octanol/air (Koa) model:  0.0277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6646 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.406E+005
      Log Koc:  5.925 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.170E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.964  days   
  Kb Half-Life at pH 7:       1.012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.476 (BCF = 2992)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+004  hours   (903 days)
    Half-Life from Model Lake : 2.366E+005  hours   (9858 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0299          2.03         1000       
   Water     5.77            1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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