ChemSpider 2D Image | 17-Oxoestra-1,3,5(10)-triene-3,16-diyl diacetate | C22H26O5

17-Oxoestra-1,3,5(10)-triene-3,16-diyl diacetate

  • Molecular FormulaC22H26O5
  • Average mass370.439 Da
  • Monoisotopic mass370.178009 Da
  • ChemSpider ID547129

More details:

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

17-Oxoestra-1,3,5(10)-trien-3,16-diyl-diacetat [German] [ACD/IUPAC Name]
17-Oxoestra-1,3,5(10)-triene-3,16-diyl diacetate [ACD/IUPAC Name]
Diacétate de 17-oxoestra-1,3,5(10)-triène-3,16-diyle [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-one, 3,16-bis(acetyloxy)- [ACD/Index Name]
16-(Acetyloxy)-17-oxoestra-1,3,5(10)-trien-3-yl acetate
Colpormon
Estra-1,3,5(10)-trien-17-one, 3,16-bis(acetyloxy)-, (16β)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 218.0±30.2 °C
Index of Refraction: 1.570
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 239.06
ACD/KOC (pH 5.5): 1754.45
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 239.06
ACD/KOC (pH 7.4): 1754.45
Polar Surface Area: 70 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 300.2±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-008  (Modified Grain method)
    MP  (exp database):  179.5 deg C
    Subcooled liquid VP: 1.11E-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):  5.008
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8518
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5596
   Biowin6 (MITI Non-Linear Model):   0.2830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6362
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 10.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.0245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6541 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3626
      Log Koc:  3.559 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.650E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.486  days   
  Kb Half-Life at pH 7:     104.858  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.976 (BCF = 94.67)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+006  hours   (6.345E+004 days)
    Half-Life from Model Lake : 1.661E+007  hours   (6.922E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0129          7.63         1000       
   Water     11.9            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.823           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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