ChemSpider 2D Image | (9xi,14xi)-3-Methoxyestra-1,3,5(10)-trien-17-one | C19H24O2

(9ξ,14ξ)-3-Methoxyestra-1,3,5(10)-trien-17-one

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID17466869

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(9ξ,14ξ)-3-Methoxyestra-1,3,5(10)-trien-17-on [German] [ACD/IUPAC Name]
(9ξ,14ξ)-3-Methoxyestra-1,3,5(10)-trien-17-one [ACD/IUPAC Name]
(9ξ,14ξ)-3-Méthoxyestra-1,3,5(10)-trién-17-one [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-one, 3-methoxy-, (9ξ,14ξ)- [ACD/Index Name]
(+)-Estrone 3-methyl ether
(8R,13S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
1624-62-0 [RN]
3-Methoxy-estra-1,3,5(10)-trien-17-one
3-methoxyestrone
3-O-Methyl estrone

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 427.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 183.6±22.3 °C
    Index of Refraction: 1.556
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 475.40
    ACD/KOC (pH 5.5): 2869.75
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 475.40
    ACD/KOC (pH 7.4): 2869.75
    Polar Surface Area: 26 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 257.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-006  (Modified Grain method)
    Subcooled liquid VP: 2.44E-005 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):  5.886
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -5.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6763
   Biowin2 (Non-Linear Model)     :   0.5490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   3.2018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3302
   Biowin6 (MITI Non-Linear Model):   0.1586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8818
 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):  0.00325 Pa (2.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.000272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0322 
       Mackay model           :  0.0687 
       Octanol/air (Koa) model:  0.0213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4065 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.317E+004
      Log Koc:  4.120 

 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 = 2.374 (BCF = 236.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4573  hours   (190.5 days)
    Half-Life from Model Lake : 5.003E+004  hours   (2084 days)

 Removal In Wastewater Treatment:
    Total removal:              29.62  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.072           2.81         1000       
   Water     13.1            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  3.84            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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