ChemSpider 2D Image | (17beta)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-triene | C22H32O4

(17β)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-triene

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID8104473

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-trien [German] [ACD/IUPAC Name]
(17β)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-triene [ACD/IUPAC Name]
(17β)-3,17-Bis(méthoxyméthoxy)estra-1,3,5(10)-triène [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene, 3,17-bis(methoxymethoxy)-, (17β)- [ACD/Index Name]
(17b)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-triene
(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
113680-55-0 [RN]
113773-90-3 [RN]
3,17?-O-Bis(methoxymethyl)estradiol
3,17|A-O-Bis(methoxymethyl)estradiol
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 463.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 117.6±35.6 °C
    Index of Refraction: 1.544
    Molar Refractivity: 101.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 825.94
    ACD/KOC (pH 5.5): 4261.39
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 825.94
    ACD/KOC (pH 7.4): 4261.39
    Polar Surface Area: 37 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 42.6±5.0 dyne/cm
    Molar Volume: 321.7±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-007  (Modified Grain method)
    Subcooled liquid VP: 3.47E-006 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):  0.5397
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-009  atm-m3/mole
   Group Method:   2.13E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -6.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4088
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9566  (months      )
   Biowin4 (Primary Survey Model) :   3.0850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1022
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2498
 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):  0.000463 Pa (3.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  0.0631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.19 
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4753 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  839.1
      Log Koc:  2.924 

 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 = 2.903 (BCF = 800.2)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.443E+005  hours   (1.018E+004 days)
    Half-Life from Model Lake : 2.665E+006  hours   (1.111E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0175          2.56         1000       
   Water     8.3             1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  12.4            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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