ChemSpider 2D Image | (1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-5-fluoro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate | C24H29FO4

(1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-5-fluoro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate

  • Molecular FormulaC24H29FO4
  • Average mass400.483 Da
  • Monoisotopic mass400.204987 Da
  • ChemSpider ID168113
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-5-fluor-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl-acetat [German] [ACD/IUPAC Name]
(1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-5-fluoro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate [ACD/IUPAC Name]
Acétate de (1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-acétyl-5-fluoro-8b,10a-diméthyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tétradécahydrocyclopenta[a]cyclopropa[g]phénanthrén-1-yle [French] [ACD/IUPAC Name]
Cyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one, 1-acetyl-1-(acetyloxy)-5-fluoro-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydro-8b,10a-dimethyl-, (1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)- [ACD/Index Name]
[(1R,2R,3R,5S,11R,12S,15R,16S)-15-Acetyl-9-fluoro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
34542-22-8 [RN]
6-Fluoro-1,2-methylene-3,20-dioxo-9,10-pregna-4,6-dien-17-yl acetate
6-Fluoro-17-hydroxy-1β,2-methylene-9 β,10-α-pregna-4,6-diene-3,20-dione 17-acetate

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

DU 41164 [DBID]
DU-41164 [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: 502.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 248.5±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.57
ACD/KOC (pH 5.5): 1435.20
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.57
ACD/KOC (pH 7.4): 1435.20
Polar Surface Area: 60 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 320.7±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-009  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  1.943
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.685E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -7.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1929
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7730  (months      )
   Biowin4 (Primary Survey Model) :   2.9941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4950
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6467
 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):  6.87E-005 Pa (5.15E-007 mm Hg)
  Log Koa (Koawin est  ): 11.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  0.0376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.75 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4347 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.106000 E-17 cm3/molecule-sec
      Half-Life =     0.544 Days (at 7E11 mol/cm3)
      Half-Life =     13.060 Hrs
   Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+004
      Log Koc:  4.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.180 (BCF = 151.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+006  hours   (5.56E+004 days)
    Half-Life from Model Lake : 1.456E+007  hours   (6.066E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0112          3.02         1000       
   Water     9.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.5             1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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