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
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
4-Methoxy estrone
More...

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

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




                    

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