ChemSpider 2D Image | (17beta)-10,17-Dihydroxyestra-1,4-dien-3-one | C18H24O3

(17β)-10,17-Dihydroxyestra-1,4-dien-3-one

  • Molecular FormulaC18H24O3
  • Average mass288.381 Da
  • Monoisotopic mass288.172546 Da
  • ChemSpider ID10025642
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-10,17-Dihydroxyestra-1,4-dien-3-on [German] [ACD/IUPAC Name]
(17β)-10,17-Dihydroxyestra-1,4-dien-3-one [ACD/IUPAC Name]
(17β)-10,17-Dihydroxyestra-1,4-dién-3-one [French] [ACD/IUPAC Name]
Estra-1,4-dien-3-one, 10,17-dihydroxy-, (17β)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 485.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.5±6.0 kJ/mol
Flash Point: 261.4±25.2 °C
Index of Refraction: 1.607
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.89
ACD/KOC (pH 5.5): 316.93
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.89
ACD/KOC (pH 7.4): 316.92
Polar Surface Area: 58 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 231.4±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-008 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):  743.9
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3594.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.152E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -8.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4080
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2320  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4554
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9539
 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):  3.81E-006 Pa (2.86E-008 mm Hg)
  Log Koa (Koawin est  ): 10.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.00416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.25 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9870 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.759 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.39
      Log Koc:  1.627 

 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 = 0.459 (BCF = 2.875)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.18E+007  hours   (9.085E+005 days)
    Half-Life from Model Lake : 2.379E+008  hours   (9.911E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0173          3.01         1000       
   Water     33.6            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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