ChemSpider 2D Image | 6-Acetyl-3b-fluoro-4-hydroxy-3a,5a-dimethyl-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodecahydrodicyclopenta[a,f]naphthalen-2(3H)-one | C20H27FO3

6-Acetyl-3b-fluoro-4-hydroxy-3a,5a-dimethyl-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodecahydrodicyclopenta[a,f]naphthalen-2(3H)-one

  • Molecular FormulaC20H27FO3
  • Average mass334.425 Da
  • Monoisotopic mass334.194427 Da
  • ChemSpider ID3535409

More details:

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

6-Acetyl-3b-fluor-4-hydroxy-3a,5a-dimethyl-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodecahydrodicyclopenta[a,f]naphthalin-2(3H)-on [German] [ACD/IUPAC Name]
6-Acétyl-3b-fluoro-4-hydroxy-3a,5a-diméthyl-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodécahydrodicyclopenta[a,f]naphtalén-2(3H)-one [French] [ACD/IUPAC Name]
6-Acetyl-3b-fluoro-4-hydroxy-3a,5a-dimethyl-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodecahydrodicyclopenta[a,f]naphthalen-2(3H)-one [ACD/IUPAC Name]
Dicyclopenta[a,f]naphthalen-2(3H)-one, 6-acetyl-3b-fluoro-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodecahydro-4-hydroxy-3a,5a-dimethyl- [ACD/Index Name]
54461-04-0 [RN]

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

NCIOpen2_009201 [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: 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: 1.552
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.75
ACD/KOC (pH 5.5): 294.48
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.75
ACD/KOC (pH 7.4): 294.47
Polar Surface Area: 54 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 275.5±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
    Subcooled liquid VP: 6.75E-008 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):  1203
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.09 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 :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.279E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2089
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9388  (months      )
   Biowin4 (Primary Survey Model) :   2.9899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5096
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6921
 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):  9E-006 Pa (6.75E-008 mm Hg)
  Log Koa (Koawin est  ): 11.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.0585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0907 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 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): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.5
      Log Koc:  2.533 

 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 = 0.486 (BCF = 3.062)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.008E+008  hours   (1.253E+007 days)
    Half-Life from Model Lake : 3.281E+009  hours   (1.367E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000529        2.28         1000       
   Water     33.8            1.44e+003    1000       
   Soil      66.1            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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