ChemSpider 2D Image | (5aR,5bS,7aS,8R,10aS,10bR)-8-Acetyl-1,1,1a-trifluoro-5a,7a-dimethyl-9-methylene-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadecahydrocyclopenta[a]cyclopropa[l]phenanthren-8-yl acetate | C25H29F3O4

(5aR,5bS,7aS,8R,10aS,10bR)-8-Acetyl-1,1,1a-trifluoro-5a,7a-dimethyl-9-methylene-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadecahydrocyclopenta[a]cyclopropa[l]phenanthren-8-yl acetate

  • Molecular FormulaC25H29F3O4
  • Average mass450.491 Da
  • Monoisotopic mass450.201782 Da
  • ChemSpider ID165878

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(5aR,5bS,7aS,8R,10aS,10bR)-8-Acetyl-1,1,1a-trifluor-5a,7a-dimethyl-9-methylen-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadecahydrocyclopenta[a]cyclopropa[l]phenanthren-8-yl-acetat [German] [ACD/IUPAC Name]
(5aR,5bS,7aS,8R,10aS,10bR)-8-Acetyl-1,1,1a-trifluoro-5a,7a-dimethyl-9-methylene-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadecahydrocyclopenta[a]cyclopropa[l]phenanthren-8-yl acetate [ACD/IUPAC Name]
Acétate de (5aR,5bS,7aS,8R,10aS,10bR)-8-acétyl-1,1,1a-trifluoro-5a,7a-diméthyl-9-méthylène-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadécahydrocyclopenta[a]cyclopropa[l]phénanthrén-8-yle [French] [ACD/IUPAC Name]
Cyclopenta[a]cyclopropa[l]phenanthren-3(1H)-one, 8-acetyl-8-(acetyloxy)-1,1,1a-trifluoro-1a,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-tetradecahydro-5a,7a-dimethyl-9-methylene-, (5aR,5bS,7aS,8R,10aS,10bR)- [ACD/Index Name]
(5AR,5BS,7AS,8R,10AS,10BR)-8-ACETYL-1,1,1A-TRIFLUORO-5A,7A-DIMETHYL-9-METHYLIDENE-3-OXO-1,1A,3,4,5,5A,5B,6,7,7A,8,9,10,10A,10B,10C-HEXADECAHYDROCYCLOPENTA[A]CYCLOPROPA[L]PHENANTHREN-8-YL ACETATE
[(1R,10R,11S,14S,15R,18S)-15-Acetyl-3,3,4-trifluoro-10,14-dimethyl-16-methylidene-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl] acetate
17α-Acetoxy-2',2',6β-trifluoro-6β,7β-dihydro-16-methylenecyclopropa(6,7)progesterone
3'H-Cyclopropa(6,7)pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-3',3',6-trifluoro-6,7-dihydro-16-methylene-, (6β,7β)-
40129-31-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 505.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 250.3±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.05
ACD/KOC (pH 5.5): 1904.22
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.05
ACD/KOC (pH 7.4): 1904.22
Polar Surface Area: 60 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 348.8±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  0.1461
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056447 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 :   5.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.761E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -6.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1987
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2383  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6151  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5100
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4281
 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):  9.2E-005 Pa (6.9E-007 mm Hg)
  Log Koa (Koawin est  ): 11.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  0.0499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5236 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.275E+004
      Log Koc:  4.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.104  years  
  Kb Half-Life at pH 7:      81.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.911 (BCF = 815.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.11E+005  hours   (8791 days)
    Half-Life from Model Lake : 2.302E+006  hours   (9.591E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00872         1.6          1000       
   Water     4.51            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  10.8            3.89e+004    0          
     Persistence Time: 6.13e+003 hr

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