ChemSpider 2D Image | (11beta,16alpha,17beta)-16-Fluoro-11-methoxyestra-1,3,5(10)-triene-3,17-diol | C19H25FO3

(11β,16α,17β)-16-Fluoro-11-methoxyestra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC19H25FO3
  • Average mass320.398 Da
  • Monoisotopic mass320.178772 Da
  • ChemSpider ID60723
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β,16α,17β)-16-Fluor-11-methoxyestra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(11β,16α,17β)-16-Fluoro-11-methoxyestra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(11β,16α,17β)-16-Fluoro-11-méthoxyestra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 16-fluoro-11-methoxy-, (11β,16α,17β)- [ACD/Index Name]
(8S,9S,11S,13S,14S,16R,17R)-16-Fluoro-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
11-Meo-fes
11-Methoxy-16-fluoroestradiol
129000-37-9 [RN]
ESTRA-1,3,5(10)-TRIENE-3,17-DIOL,16-FLUORO-11-METHOXY-,(11SS,16A,17SS)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 207.9±25.2 °C
Index of Refraction: 1.584
Molar Refractivity: 85.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.79
ACD/KOC (pH 5.5): 634.97
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.69
ACD/KOC (pH 7.4): 633.85
Polar Surface Area: 50 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 255.9±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) =  2.97
    Log Kow (Exper. database match) =  2.35
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  1128
       log Kow used: 2.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.755E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (exp database)
  Log Kaw used:  -10.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4476
   Biowin2 (Non-Linear Model)     :   0.0289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1522
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3533
 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):  9.87E-006 Pa (7.4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  1.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1197 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4608
      Log Koc:  3.663 

 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 = 1.109 (BCF = 12.87)
       log Kow used: 2.35 (expkow database)

 Volatilization from Water:
    Henry LC:  8.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+009  hours   (5.156E+007 days)
    Half-Life from Model Lake :  1.35E+010  hours   (5.624E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.000108        1.93         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement