ChemSpider 2D Image | 4-Methoxyestrone | C19H24O3

4-Methoxyestrone

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID168393
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one [ACD/IUPAC Name]
3-Hydroxy-4-méthoxyestra-1,3,5(10)-trién-17-one [French] [ACD/IUPAC Name]
4-Methoxyestrone
58562-33-7 [RN]
Estra-1,3,5(10)-trien-17-one, 3-hydroxy-4-methoxy- [ACD/Index Name]
(8R,9S,13S,14S)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
1217437-34-7 [RN]
4-Hydroxyestrone-4-methyl ether
4-MeOE1
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 169.2±22.2 °C
    Index of Refraction: 1.576
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.99
    ACD/KOC (pH 5.5): 1280.58
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.78
    ACD/KOC (pH 7.4): 1278.88
    Polar Surface Area: 47 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 256.1±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) =  3.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  415.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  173.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
        Subcooled liquid VP: 6.81E-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):  20.22
           log Kow used: 3.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.407 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.25E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.890E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.26  (KowWin est)
      Log Kaw used:  -9.036  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.296
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7845
       Biowin2 (Non-Linear Model)     :   0.7064
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1493  (months      )
       Biowin4 (Primary Survey Model) :   3.2184  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3386
       Biowin6 (MITI Non-Linear Model):   0.1465
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7056
     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):  9.08E-005 Pa (6.81E-007 mm Hg)
      Log Koa (Koawin est  ): 12.296
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.033 
           Octanol/air (Koa) model:  0.485 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.544 
           Mackay model           :  0.726 
           Octanol/air (Koa) model:  0.975 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 113.4477 E-12 cm3/molecule-sec
          Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.131 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.223E+004
          Log Koc:  4.347 
    
     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 = 1.807 (BCF = 64.18)
           log Kow used: 3.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.51E+007  hours   (1.879E+006 days)
        Half-Life from Model Lake :  4.92E+008  hours   (2.05E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.62  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.47  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       0.000281        2.26         1000       
       Water     9.77            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.46            1.3e+004     0          
         Persistence Time: 2.76e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement