ChemSpider 2D Image | 3,14-Dihydroxyestra-1(10),2,4-trien-17-one | C18H22O3

3,14-Dihydroxyestra-1(10),2,4-trien-17-one

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID19986802

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3,14-Dihydroxyestra-1(10),2,4-trien-17-on [German] [ACD/IUPAC Name]
3,14-Dihydroxyestra-1(10),2,4-trien-17-one [ACD/IUPAC Name]
3,14-Dihydroxyestra-1(10),2,4-trién-17-one [French] [ACD/IUPAC Name]
Estra-1(10),2,4-trien-17-one, 3,14-dihydroxy- [ACD/Index Name]
Estra-1,3,5(10)-trien-17-one, 3,14-dihydroxy-
14-hydroxyestrone
5949-46-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 261.5±25.2 °C
Index of Refraction: 1.629
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.22
ACD/KOC (pH 5.5): 566.03
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.14
ACD/KOC (pH 7.4): 565.15
Polar Surface Area: 58 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 223.9±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  4080
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1810.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4753
   Biowin2 (Non-Linear Model)     :   0.0524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0263  (months      )
   Biowin4 (Primary Survey Model) :   3.0081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2481
   Biowin6 (MITI Non-Linear Model):   0.1140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2732
 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):  6.35E-006 Pa (4.76E-008 mm Hg)
  Log Koa (Koawin est  ): 14.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.473 
       Octanol/air (Koa) model:  36.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.4193 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1412
      Log Koc:  3.150 

 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 = 0.785 (BCF = 6.101)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.128E+010  hours   (2.97E+009 days)
    Half-Life from Model Lake : 7.776E+011  hours   (3.24E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       2.41e-006       1.94         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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