ChemSpider 2D Image | {(1S,6S)-6-[(1S)-1-Fluoro-2,2-dimethylpropyl]-3,4-dimethyl-3-cyclohexen-1-yl}(phenyl)methanone | C20H27FO

{(1S,6S)-6-[(1S)-1-Fluoro-2,2-dimethylpropyl]-3,4-dimethyl-3-cyclohexen-1-yl}(phenyl)methanone

  • Molecular FormulaC20H27FO
  • Average mass302.426 Da
  • Monoisotopic mass302.204590 Da
  • ChemSpider ID8813476

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{(1S,6S)-6-[(1S)-1-Fluor-2,2-dimethylpropyl]-3,4-dimethyl-3-cyclohexen-1-yl}(phenyl)methanon [German] [ACD/IUPAC Name]
{(1S,6S)-6-[(1S)-1-Fluoro-2,2-dimethylpropyl]-3,4-dimethyl-3-cyclohexen-1-yl}(phenyl)methanone [ACD/IUPAC Name]
{(1S,6S)-6-[(1S)-1-Fluoro-2,2-diméthylpropyl]-3,4-diméthyl-3-cyclohexén-1-yl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [(1S,6S)-6-[(1S)-1-fluoro-2,2-dimethylpropyl]-3,4-dimethyl-3-cyclohexen-1-yl]phenyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 224.2±14.0 °C
Index of Refraction: 1.502
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14523.20
ACD/KOC (pH 5.5): 33173.55
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14523.20
ACD/KOC (pH 7.4): 33173.55
Polar Surface Area: 17 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 303.3±3.0 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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 9.77E-005 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):  0.0135
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15589 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.451E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -1.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5546
   Biowin2 (Non-Linear Model)     :   0.1594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0719
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8738
 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):  0.013 Pa (9.77E-005 mm Hg)
  Log Koa (Koawin est  ): 8.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00825 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.0137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7742 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.409E+004
      Log Koc:  4.807 

 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 = 3.820 (BCF = 6605)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.000316 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.997  hours
    Half-Life from Model Lake :      200.3  hours   (8.347 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00353         0.207        1000       
   Water     2.16            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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