ChemSpider 2D Image | Ethyl 3,19-diacetoxyandrost-5-ene-17-carboxylate | C26H38O6

Ethyl 3,19-diacetoxyandrost-5-ene-17-carboxylate

  • Molecular FormulaC26H38O6
  • Average mass446.576 Da
  • Monoisotopic mass446.266846 Da
  • ChemSpider ID3616304

More details:






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

3,19-Diacétoxyandrost-5-ène-17-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Androst-5-ene-17-carboxylic acid, 3,19-bis(acetyloxy)-, ethyl ester [ACD/Index Name]
Ethyl 3,19-diacetoxyandrost-5-ene-17-carboxylate [ACD/IUPAC Name]
Ethyl-3,19-diacetoxyandrost-5-en-17-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 216.7±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: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4688.26
ACD/KOC (pH 5.5): 14767.36
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4688.26
ACD/KOC (pH 7.4): 14767.36
Polar Surface Area: 79 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 385.3±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  0.0294
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -6.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6896
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2087  (months      )
   Biowin4 (Primary Survey Model) :   3.5834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8767
   Biowin6 (MITI Non-Linear Model):   0.4950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4195
 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):  4.35E-005 Pa (3.26E-007 mm Hg)
  Log Koa (Koawin est  ): 11.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  0.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2189 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 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): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.236E+006
      Log Koc:  6.092 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.533E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.319  days   
  Kb Half-Life at pH 7:       1.432  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.562 (BCF = 3644)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+005  hours   (6072 days)
    Half-Life from Model Lake :  1.59E+006  hours   (6.625E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0176          1.39         1000       
   Water     4.98            1.44e+003    1000       
   Soil      49.8            2.88e+003    1000       
   Sediment  45.2            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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