ChemSpider 2D Image | (1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-1-ethoxy-5-fluoro-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one | C24H31FO3

(1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-1-ethoxy-5-fluoro-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one

  • Molecular FormulaC24H31FO3
  • Average mass386.500 Da
  • Monoisotopic mass386.225708 Da
  • ChemSpider ID166568

  • 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-1-ethoxy-5-fluor-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-on [German] [ACD/IUPAC Name]
(1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-1-ethoxy-5-fluoro-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one [ACD/IUPAC Name]
(1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acétyl-1-éthoxy-5-fluoro-8b,10a-diméthyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodécahydrocyclopenta[a]cyclopropa[g]phénanthrén-7(1H)-one [French] [ACD/IUPAC Name]
Cyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one, 1-acetyl-1-ethoxy-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-15-ethoxy-9-fluoro-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
17-Ethoxy-6-fluoro-1α,2α-dihydro-3'H-cyclopropan-(1,2)-9β,10α-pregna-1,4,6-triene-3,20-dione
3'H-Cyclopropa(1,2)pregna-1,4,6-triene-3,20-dione, 17-ethoxy-6-fluoro-1,2-dihydro-, (1α,2α,9β,10α)-
67580-43-2 [RN]

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

DU 41274 [DBID]
DU-41274 [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: 489.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 240.7±23.6 °C
Index of Refraction: 1.557
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.27
ACD/KOC (pH 5.5): 2124.16
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.27
ACD/KOC (pH 7.4): 2124.16
Polar Surface Area: 43 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 323.9±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-008  (Modified Grain method)
    Subcooled liquid VP: 3E-006 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):  1.647
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.124E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -6.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3220
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2437
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0498
 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):  0.0004 Pa (3E-006 mm Hg)
  Log Koa (Koawin est  ): 10.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0075 
       Octanol/air (Koa) model:  0.00891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.375 
       Octanol/air (Koa) model:  0.416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5660 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.793 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): 0.294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7657
      Log Koc:  3.884 

 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 = 2.323 (BCF = 210.3)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+005  hours   (8370 days)
    Half-Life from Model Lake : 2.192E+006  hours   (9.132E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00893         2.81         1000       
   Water     4.9             4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 6.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement