ChemSpider 2D Image | (2S,4S)-2-Fluoro-4-(2-methyl-2-propanyl)cyclohexanone | C10H17FO

(2S,4S)-2-Fluoro-4-(2-methyl-2-propanyl)cyclohexanone

  • Molecular FormulaC10H17FO
  • Average mass172.240 Da
  • Monoisotopic mass172.126343 Da
  • ChemSpider ID8830136

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4S)-2-Fluor-4-(2-methyl-2-propanyl)cyclohexanon [German] [ACD/IUPAC Name]
(2S,4S)-2-Fluoro-4-(2-methyl-2-propanyl)cyclohexanone [ACD/IUPAC Name]
(2S,4S)-2-Fluoro-4-(2-méthyl-2-propanyl)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 4-(1,1-dimethylethyl)-2-fluoro-, (2S,4S)- [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: 212.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 104.3±15.6 °C
Index of Refraction: 1.432
Molar Refractivity: 46.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.02
ACD/KOC (pH 5.5): 452.68
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.02
ACD/KOC (pH 7.4): 452.68
Polar Surface Area: 17 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 26.7±5.0 dyne/cm
Molar Volume: 179.2±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.367  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  257.1
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  621.32 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]:  3.235E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -1.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4884
   Biowin2 (Non-Linear Model)     :   0.1661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4099
 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):  45.2 Pa (0.339 mm Hg)
  Log Koa (Koawin est  ): 4.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-008 
       Octanol/air (Koa) model:  1.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-006 
       Mackay model           :  5.31E-006 
       Octanol/air (Koa) model:  8.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1835 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.85E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.7
      Log Koc:  2.252 

 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 = 1.435 (BCF = 27.24)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000316 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.771  hours
    Half-Life from Model Lake :      151.2  hours   (6.299 days)

 Removal In Wastewater Treatment:
    Total removal:              16.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.72  percent
    Total to Air:               12.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            19.5         1000       
   Water     17.4            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 644 hr

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