ChemSpider 2D Image | Estrone acetate | C20H24O3

Estrone acetate

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID83814

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(+)-Estrone acetate
17-Oxoestra-1(10),2,4-trien-3-yl acetate
17-Oxoestra-1,3,5(10)-trien-3-yl acetate [ACD/IUPAC Name]
17-Oxoestra-1,3,5(10)-trien-3-yl-acetat [German] [ACD/IUPAC Name]
3-(Acetyloxy)estra-1,3,5(10)-trien-17-one
3-Acetoxy-17-oxo-estra-1,3,5(10)-triene
901-93-9 [RN]
Acétate de 17-oxoestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
estra-1(10),2,4-trien-17-one, 3-(acetyloxy)-
Estra-1,3,5(10)-trien-17-one, 3-(acetyloxy)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4L6USG266B [DBID]
UNII:4L6USG266B [DBID]
UNII-4L6USG266B [DBID]
ZINC00001375 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 454.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 199.4±28.8 °C
    Index of Refraction: 1.558
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 394.12
    ACD/KOC (pH 5.5): 2509.33
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 394.12
    ACD/KOC (pH 7.4): 2509.33
    Polar Surface Area: 43 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 271.3±3.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  10.47
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -5.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7052
   Biowin2 (Non-Linear Model)     :   0.8362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3954
   Biowin6 (MITI Non-Linear Model):   0.2052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8879
 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):  0.000775 Pa (5.81E-006 mm Hg)
  Log Koa (Koawin est  ): 9.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00387 
       Octanol/air (Koa) model:  0.000443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.0342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3308 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.18 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8106
      Log Koc:  3.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.343E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.924  days   
  Kb Half-Life at pH 7:     109.240  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.002 (BCF = 100.4)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.357E+004  hours   (982.3 days)
    Half-Life from Model Lake : 2.573E+005  hours   (1.072E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.165           7.94         1000       
   Water     14.9            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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