ChemSpider 2D Image | (17beta)-1-Fluoroestra-1,3,5(10)-triene-3,17-diol | C18H23FO2

(17β)-1-Fluoroestra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC18H23FO2
  • Average mass290.372 Da
  • Monoisotopic mass290.168213 Da
  • ChemSpider ID60710
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17β)-1-Fluorestra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(17β)-1-Fluoroestra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(17β)-1-Fluoroestra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 1-fluoro-, (17β)- [ACD/Index Name]
103419-09-6 [RN]
1-Fluoroestradiol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 215.7±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 592.78
ACD/KOC (pH 5.5): 3360.63
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 585.57
ACD/KOC (pH 7.4): 3319.73
Polar Surface Area: 40 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 236.8±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  23.2
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.574 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.491E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -3.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7428
   Biowin2 (Non-Linear Model)     :   0.3538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0215
 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):  5.77E-006 Pa (4.33E-008 mm Hg)
  Log Koa (Koawin est  ): 7.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  1.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.00095 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1008 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.864000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.984 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  486.4
      Log Koc:  2.687 

 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 = 2.266 (BCF = 184.5)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      280.4  hours   (11.68 days)
    Half-Life from Model Lake :       3202  hours   (133.4 days)

 Removal In Wastewater Treatment:
    Total removal:              23.85  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.43  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0419          0.993        1000       
   Water     16.8            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  2.79            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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