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Search term: MF = 'C_{21}H_{30}O_{2}'

ChemSpider 2D Image | 3-Ethoxyandrosta-3,5-dien-17-one | C21H30O2

3-Ethoxyandrosta-3,5-dien-17-one

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID8533740
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3-Ethoxyandrosta-3,5-dien-17-on [German] [ACD/IUPAC Name]
3-Ethoxyandrosta-3,5-dien-17-one [ACD/IUPAC Name]
3-Éthoxyandrosta-3,5-dién-17-one [French] [ACD/IUPAC Name]
972-46-3 [RN]
Androsta-3,5-dien-17-one, 3-ethoxy- [ACD/Index Name]
L E5 B666 FV LU NUTJ A1 E1 OO2 &&androst Form [WLN]
(8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
3-Ethoxy-androsta-3,5-dien-17-one
3-Ethoxyandrosta-3,5-dien-17-one (Androstenedione Ethylenolether)
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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: 458.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 189.4±22.3 °C
Index of Refraction: 1.548
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 622.30
ACD/KOC (pH 5.5): 3479.76
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 622.30
ACD/KOC (pH 7.4): 3479.76
Polar Surface Area: 26 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 290.7±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-006  (Modified Grain method)
    Subcooled liquid VP: 3.46E-005 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):  3.274
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.634 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -3.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1106
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0488  (months      )
   Biowin4 (Primary Survey Model) :   3.0552  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2695
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5630
 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):  0.00461 Pa (3.46E-005 mm Hg)
  Log Koa (Koawin est  ): 7.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00065 
       Octanol/air (Koa) model:  4.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0495 
       Octanol/air (Koa) model:  0.000369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.4401 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.677 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.112503 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.644 Min
   Fraction sorbed to airborne particulates (phi): 0.0362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8984
      Log Koc:  3.953 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.446 (BCF = 279.2)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       66.7  hours   (2.779 days)
    Half-Life from Model Lake :      876.3  hours   (36.51 days)

 Removal In Wastewater Treatment:
    Total removal:              34.80  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.87  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00417         0.13         1000       
   Water     12.3            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  4.59            1.3e+004     0          
     Persistence Time: 1.65e+003 hr




                    

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