ChemSpider 2D Image | 17-Phenoxyandrost-5-en-3-yl acetate | C27H36O3

17-Phenoxyandrost-5-en-3-yl acetate

  • Molecular FormulaC27H36O3
  • Average mass408.573 Da
  • Monoisotopic mass408.266449 Da
  • ChemSpider ID237938

More details:

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

17-Phenoxyandrost-5-en-3-yl acetate [ACD/IUPAC Name]
17-Phenoxyandrost-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 17-phénoxyandrost-5-én-3-yle [French] [ACD/IUPAC Name]
Androst-5-en-3-ol, 17-phenoxy-, acetate [ACD/Index Name]

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

NSC113020 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 217.8±24.7 °C
Index of Refraction: 1.568
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 73880.41
ACD/KOC (pH 5.5): 106285.38
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 73880.41
ACD/KOC (pH 7.4): 106285.38
Polar Surface Area: 36 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 363.6±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.001909
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -3.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6193
   Biowin2 (Non-Linear Model)     :   0.8684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9761  (months      )
   Biowin4 (Primary Survey Model) :   3.2623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4393
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8166
 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):  3.73E-005 Pa (2.8E-007 mm Hg)
  Log Koa (Koawin est  ): 10.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  0.0195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2243 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 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): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.125E+006
      Log Koc:  6.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.531 (BCF = 3.397e+004)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      244.6  hours   (10.19 days)
    Half-Life from Model Lake :       2838  hours   (118.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0118          1.2          1000       
   Water     1.5             1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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