ChemSpider 2D Image | (17alpha)-2-Fluoro-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol | C20H23FO2

(17α)-2-Fluoro-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol

  • Molecular FormulaC20H23FO2
  • Average mass314.394 Da
  • Monoisotopic mass314.168213 Da
  • ChemSpider ID61841

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17α)-2-Fluor-19-norpregna-1(10),2,4-trien-20-in-3,17-diol [German] [ACD/IUPAC Name]
(17α)-2-Fluoro-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol [ACD/IUPAC Name]
(17α)-2-Fluoro-19-norprégna-1(10),2,4-trién-20-yne-3,17-diol [French] [ACD/IUPAC Name]
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 2-fluoro-, (17α)-
Estra-1(10),2,4-triene-3,17-diol, 17-ethynyl-2-fluoro-, (17β)- [ACD/Index Name]
22165-49-7 [RN]
2-FEE2
2-Fluoro-17-ethynylestradiol
2-Fluoro-17α-ethynyloestradiol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 216.8±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 599.65
ACD/KOC (pH 5.5): 3388.32
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 585.43
ACD/KOC (pH 7.4): 3307.96
Polar Surface Area: 40 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 249.0±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  25.62
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.345E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3548
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5799  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0685
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7464
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0263 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.88E+004
      Log Koc:  4.897 

 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 = 2.624 (BCF = 420.3)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+008  hours   (4.671E+006 days)
    Half-Life from Model Lake : 1.223E+009  hours   (5.096E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000165        4.35         1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.68            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement