ChemSpider 2D Image | (8xi,9xi,14xi)-2-Ethoxy-3-fluoroestra-1(10),2,4-triene | C20H27FO

(8ξ,9ξ,14ξ)-2-Ethoxy-3-fluoroestra-1(10),2,4-triene

  • Molecular FormulaC20H27FO
  • Average mass302.426 Da
  • Monoisotopic mass302.204590 Da
  • ChemSpider ID9487669

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

(8ξ,9ξ,14ξ)-2-Ethoxy-3-fluorestra-1(10),2,4-trien [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ)-2-Ethoxy-3-fluoroestra-1(10),2,4-triene [ACD/IUPAC Name]
(8ξ,9ξ,14ξ)-2-Éthoxy-3-fluoroestra-1(10),2,4-triène [French] [ACD/IUPAC Name]
Estra-1(10),2,4-triene, 2-ethoxy-3-fluoro-, (8ξ,9ξ,14ξ)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 394.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 150.4±20.1 °C
Index of Refraction: 1.532
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24281.57
ACD/KOC (pH 5.5): 47925.52
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24281.57
ACD/KOC (pH 7.4): 47925.52
Polar Surface Area: 9 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 281.9±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  0.0211
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-004  atm-m3/mole
   Group Method:   1.86E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -1.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1491
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7039  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2371
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4885
 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):  0.0121 Pa (9.06E-005 mm Hg)
  Log Koa (Koawin est  ): 8.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  3.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00889 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2770 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.244E+005
      Log Koc:  5.628 

 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 = 4.485 (BCF = 3.055e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.322  hours
    Half-Life from Model Lake :      171.2  hours   (7.131 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.68  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0305          5.8          1000       
   Water     0.883           4.32e+003    1000       
   Soil      44              8.64e+003    1000       
   Sediment  55.1            3.89e+004    0          
     Persistence Time: 9.45e+003 hr

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