ChemSpider 2D Image | 17?-ethylestradiol 3-methyl ether | C21H30O2

17?-ethylestradiol 3-methyl ether

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID221156

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17α)-3-Methoxy-19-norpregna-1,3,5(10)-trien-17-ol [ACD/IUPAC Name]
(17α)-3-Methoxy-19-norpregna-1,3,5(10)-trien-17-ol [German] [ACD/IUPAC Name]
(17α)-3-Méthoxy-19-norprégna-1,3,5(10)-trién-17-ol [French] [ACD/IUPAC Name]
17?-ethylestradiol 3-methyl ether
17α-ethyl-3-methoxyestra-1,3,5(10)-trien-17β-ol
241-535-1 [EINECS]
3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-17β-ol
Estra-1,3,5(10)-trien-17-ol, 17-ethyl-3-methoxy-, (17β)- [ACD/Index Name]
(8R,9S,13S,14S,17S)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
17α-Ethyl-17β-estradiol 3-methyl ether
More...

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

ZF89X5QUZG [DBID]
C14661 [DBID]
NSC74306 [DBID]
UNII:ZF89X5QUZG [DBID]
UNII-ZF89X5QUZG [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 188.6±23.0 °C
Index of Refraction: 1.549
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6613.53
ACD/KOC (pH 5.5): 18891.11
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6613.53
ACD/KOC (pH 7.4): 18891.11
Polar Surface Area: 29 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 294.2±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  0.7263
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-008  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.634E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -5.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4712
   Biowin2 (Non-Linear Model)     :   0.1823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8722  (months      )
   Biowin4 (Primary Survey Model) :   3.0272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2404
   Biowin6 (MITI Non-Linear Model):   0.0743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8777
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 11.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  0.0463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0965 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.095E+004
      Log Koc:  4.321 

 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 = 3.495 (BCF = 3129)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.652E+004  hours   (3605 days)
    Half-Life from Model Lake :  9.44E+005  hours   (3.933E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0346          2.95         1000       
   Water     5.35            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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