ChemSpider 2D Image | (11beta,17beta)-11-(2-Fluoroethyl)estra-1,3,5(10)-triene-3,17-diol | C20H27FO2

(11β,17β)-11-(2-Fluoroethyl)estra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC20H27FO2
  • Average mass318.426 Da
  • Monoisotopic mass318.199493 Da
  • ChemSpider ID60722
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(11β,17β)-11-(2-Fluorethyl)estra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(11β,17β)-11-(2-Fluoroethyl)estra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(11β,17β)-11-(2-Fluoroéthyl)estra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 11-(2-fluoroethyl)-, (11β,17β)- [ACD/Index Name]
11-(2-Fluoroethyl)estra-1,3,5(10)-triene-3,17-diol
11-(2-Fluoroethyl)estradiol
129000-35-7 [RN]
FETS

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 243.3±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 595.89
ACD/KOC (pH 5.5): 3373.36
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 595.08
ACD/KOC (pH 7.4): 3368.77
Polar Surface Area: 40 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 275.7±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-009  (Modified Grain method)
    Subcooled liquid VP: 6.07E-008 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):  9.51
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.429E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.4861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2623
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1239
 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):  8.09E-006 Pa (6.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  2.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7350 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.446E+004
      Log Koc:  4.975 

 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 = 2.990 (BCF = 977.4)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.162E+006  hours   (3.401E+005 days)
    Half-Life from Model Lake : 8.904E+007  hours   (3.71E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0121          2.04         1000       
   Water     9.78            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement