4-[(6S,8R,9S,10R,13S,14S,16R,17R)-6-Fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (non-p referred name)

Molecular FormulaC₂₄H₃₃FO₆
Average mass436.514 Da
Monoisotopic mass436.226105 Da
ChemSpider ID4953778

- 8 of 9 defined stereocentres

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Names and Synonyms

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

4-[(6S,8R,9S,10R,13S,14S,16R,17R)-6-Fluor-17-hydroxy-10,13,16-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutansäure (non-prefe rred name) [German] [ACD/IUPAC Name]

4-[(6S,8R,9S,10R,13S,14S,16R,17R)-6-Fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (non-p referred name) [ACD/IUPAC Name]

Acide 4-[(6S,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-triméthyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-3-hydroxy-4-oxobutanoïque (no n-preferred name) [French] [ACD/IUPAC Name]

6A-FLUORO-17,21-DIHYDROXY-16A-METHYLPREGN-4-ENE-3,20-DIONE 21-ACETATE

6α-Fluoro-17,21-dihydroxy-16α-methylpregn-4-ene-3,20-dione21-acetate

Pregn-4-ene-3,20-dione,21-(acetyloxy)-6-fluoro-17-hydroxy-16-methyl-, (6a,16a)- (9CI)

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	621.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization:	105.6±6.0 kJ/mol
Flash Point:	329.6±31.5 °C
Index of Refraction:	1.573
Molar Refractivity:	109.7±0.4 cm³
#H bond acceptors:	6
#H bond donors:	3
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.65
ACD/LogD (pH 5.5):	0.98
ACD/BCF (pH 5.5):	1.55
ACD/KOC (pH 5.5):	19.86
ACD/LogD (pH 7.4):	-0.79
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	112 Å²
Polarizability:	43.5±0.5 10^-24cm³
Surface Tension:	55.8±5.0 dyne/cm
Molar Volume:	332.8±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-015  (Modified Grain method)
    Subcooled liquid VP: 8.89E-013 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):  9.935
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.578 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -8.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2330
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0778  (months      )
   Biowin4 (Primary Survey Model) :   3.2282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6058
 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):  1.19E-010 Pa (8.89E-013 mm Hg)
  Log Koa (Koawin est  ): 11.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+004 
       Octanol/air (Koa) model:  0.188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5322 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.969E+007  hours   (1.237E+006 days)
    Half-Life from Model Lake : 3.239E+008  hours   (1.35E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0546          2.07         1000       
   Water     15              1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.489           1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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4-[(6S,8R,9S,10R,13S,14S,16R,17R)-6-Fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (non-p referred name)

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