ChemSpider 2D Image | 16α-FLUORO-17β-ESTRADIOL | C18H23FO2

16α-FLUORO-17β-ESTRADIOL

  • Molecular FormulaC18H23FO2
  • Average mass290.372 Da
  • Monoisotopic mass290.168213 Da
  • ChemSpider ID8577410

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(16α,17β)-16-Fluorestra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(16α,17β)-16-Fluoroestra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(16α,17β)-16-Fluoroestra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
16α-FLUORO-17β-ESTRADIOL
92817-10-2 [RN]
Estra-1,3,5(10)-triene-3,17-diol, 16-fluoro-, (16α,17β)- [ACD/Index Name]
(8R,9S,13S,14S,16R,17R)-16-Fluoro-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
16α-FLUORO-17β-ESTRADIOL
16-α-fluoroestradiol, [3h]-
MFCD01317856

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 453.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 228.1±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 79.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 163.74
    ACD/KOC (pH 5.5): 1338.14
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 163.50
    ACD/KOC (pH 7.4): 1336.19
    Polar Surface Area: 40 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 50.7±5.0 dyne/cm
    Molar Volume: 232.9±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  95.76
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.105E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -8.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8093
   Biowin2 (Non-Linear Model)     :   0.5848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2469
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1759
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  0.536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7994 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.651E+004
      Log Koc:  4.423 

 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 = 2.234 (BCF = 171.3)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+007  hours   (5.742E+005 days)
    Half-Life from Model Lake : 1.503E+008  hours   (6.264E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00225         2.22         1000       
   Water     11.3            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.71            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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