ChemSpider 2D Image | (4aR,4bR,6aS,7S,8aR,9aR,9bR,10R)-7-Fluoro-7-(hydroxymethyl)-6a,10-dimethyl-4,4a,4b,6,6a,7,8,8a,9,9b,10,11-dodecahydro-3H-cyclopropa[1,5]cyclopenta[1,2-a]phenanthren-2(5H)-one | C21H29FO2

(4aR,4bR,6aS,7S,8aR,9aR,9bR,10R)-7-Fluoro-7-(hydroxymethyl)-6a,10-dimethyl-4,4a,4b,6,6a,7,8,8a,9,9b,10,11-dodecahydro-3H-cyclopropa[1,5]cyclopenta[1,2-a]phenanthren-2(5H)-one

  • Molecular FormulaC21H29FO2
  • Average mass332.452 Da
  • Monoisotopic mass332.215149 Da
  • ChemSpider ID8099316

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aR,4bR,6aS,7S,8aR,9aR,9bR,10R)-7-Fluor-7-(hydroxymethyl)-6a,10-dimethyl-4,4a,4b,6,6a,7,8,8a,9,9b,10,11-dodecahydro-3H-cyclopropa[1,5]cyclopenta[1,2-a]phenanthren-2(5H)-on [German] [ACD/IUPAC Name]
(4aR,4bR,6aS,7S,8aR,9aR,9bR,10R)-7-Fluoro-7-(hydroxymethyl)-6a,10-dimethyl-4,4a,4b,6,6a,7,8,8a,9,9b,10,11-dodecahydro-3H-cyclopropa[1,5]cyclopenta[1,2-a]phenanthren-2(5H)-one [ACD/IUPAC Name]
(4aR,4bR,6aS,7S,8aR,9aR,9bR,10R)-7-Fluoro-7-(hydroxyméthyl)-6a,10-diméthyl-4,4a,4b,6,6a,7,8,8a,9,9b,10,11-dodécahydro-3H-cyclopropa[1,5]cyclopenta[1,2-a]phénanthrén-2(5H)-one [French] [ACD/IUPAC Name]
3H-Cyclopropa[1,5]cyclopenta[1,2-a]phenanthren-2(5H)-one, 7-fluoro-4,4a,4b,6,6a,7,8,8a,9,9b,10,11-dodecahydro-7-(hydroxymethyl)-6a,10-dimethyl-, (4aR,4bR,6aS,7S,8aR,9aR,9bR,10R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 473.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.9±6.0 kJ/mol
Flash Point: 240.0±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 279.62
ACD/KOC (pH 5.5): 1962.72
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 279.62
ACD/KOC (pH 7.4): 1962.72
Polar Surface Area: 37 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 276.6±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-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):  12.05
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9603 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 :   5.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -6.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2030
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9656  (months      )
   Biowin4 (Primary Survey Model) :   3.0150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4789
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2753
 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  ): 10.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.00875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1704 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  7892
      Log Koc:  3.897 

 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 = 2.299 (BCF = 199.2)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.959E+005  hours   (8162 days)
    Half-Life from Model Lake : 2.137E+006  hours   (8.904E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0337          1.47         1000       
   Water     12.7            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  2.97            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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