ChemSpider 2D Image | (17beta)-4-Fluoroestra-1,3,5(10)-triene-3,17-diol | C18H23FO2

(17β)-4-Fluoroestra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC18H23FO2
  • Average mass290.372 Da
  • Monoisotopic mass290.168213 Da
  • ChemSpider ID15102

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

(17β)-4-Fluorestra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(17β)-4-Fluoroestra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(17β)-4-Fluoroestra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 4-fluoro-, (17β)- [ACD/Index Name]
(17-β)-4-Fluoroestra-1,3,5(10)-triene-3,17-diol
1881-37-4 [RN]
4-Fluoroestra-1,3,5-(10)-triene-3,17-β-diol
4-Fluoroestradiol
Estra-1,3,5(10)-triene-3,17-β-diol, 4-fluoro-

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

BRN 2141327 [DBID]
NSC 94528 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 427.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 212.1±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: 4.36
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.40
ACD/KOC (pH 5.5): 2492.12
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.75
ACD/KOC (pH 7.4): 2436.90
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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  49.73
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-011  atm-m3/mole
   Group Method:   3.97E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -8.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0007
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0051  (months      )
   Biowin4 (Primary Survey Model) :   3.3209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2460
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2400
 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):  4.01E-005 Pa (3.01E-007 mm Hg)
  Log Koa (Koawin est  ): 12.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0748 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7112 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.706E+004
      Log Koc:  4.432 

 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 = 2.490 (BCF = 309.3)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.513E+008  hours   (1.047E+007 days)
    Half-Life from Model Lake : 2.742E+009  hours   (1.142E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       7.83e-005       4.53         1000       
   Water     8.31            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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