ChemSpider 2D Image | 4-Cyano-4-(4-fluorophenyl)cyclohexanone | C13H12FNO

4-Cyano-4-(4-fluorophenyl)cyclohexanone

  • Molecular FormulaC13H12FNO
  • Average mass217.239 Da
  • Monoisotopic mass217.090286 Da
  • ChemSpider ID82901

More details:

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

1-(4-Fluorophenyl)-4-oxocyclohexane-1-carbonitrile
1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-oxocyclohexanecarbonitrile [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-4-oxocyclohexancarbonitril [German] [ACD/IUPAC Name]
4-Cyano-4-(4-fluorophenyl)cyclohexanone
56326-98-8 [RN]
Cyclohexanecarbonitrile, 1-(4-fluorophenyl)-4-oxo- [ACD/Index Name]
MFCD00044815 [MDL number]
[56326-98-8] [RN]
1-(4-FLUOROPHENYL)-4-OXOCYCLOHEXANECARBONITRI LE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar H27285
      6.1 Alfa Aesar H27285
      9-26-36/37 Alfa Aesar H27285
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar H27285
      H302-H312-H332-H315-H319-H335 Alfa Aesar H27285
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27285
      Warning Alfa Aesar H27285

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

Density: 1.2±0.1 g/cm3
Boiling Point: 373.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.8±27.9 °C
Index of Refraction: 1.541
Molar Refractivity: 57.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.31
ACD/KOC (pH 5.5): 300.37
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.31
ACD/KOC (pH 7.4): 300.37
Polar Surface Area: 41 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 182.3±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00019 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):  422.1
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1853.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0360
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9952  (months      )
   Biowin4 (Primary Survey Model) :   3.3069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4520
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7518
 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Koawin est  ): 9.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.0209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6141 E-12 cm3/molecule-sec
      Half-Life =     0.786 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533
      Log Koc:  2.727 

 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 = 0.798 (BCF = 6.276)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.315E+005  hours   (1.798E+004 days)
    Half-Life from Model Lake : 4.707E+006  hours   (1.961E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.0146          18.9         1000       
   Water     24.4            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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