ChemSpider 2D Image | 1-(3-Fluorophenyl)cyclopentanecarbonitrile | C12H12FN

1-(3-Fluorophenyl)cyclopentanecarbonitrile

  • Molecular FormulaC12H12FN
  • Average mass189.229 Da
  • Monoisotopic mass189.095383 Da
  • ChemSpider ID2015041

More details:

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

1-(3-Fluorophenyl)cyclopentanecarbonitrile [ACD/IUPAC Name]
1-(3-Fluorophényl)cyclopentanecarbonitrile [French] [ACD/IUPAC Name]
1-(3-Fluorphenyl)cyclopentancarbonitril [German] [ACD/IUPAC Name]
214262-90-5 [RN]
Cyclopentanecarbonitrile, 1-(3-fluorophenyl)- [ACD/Index Name]
1-(3-Fluorophenyl)cyclopentane-1-carbonitrile
CYCLOPENTANECARBONITRILE,1-(3-FLUOROPHENYL)-
MFCD00800614

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

ZINC00155773 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 312.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 134.0±29.7 °C
    Index of Refraction: 1.535
    Molar Refractivity: 52.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 216.84
    ACD/KOC (pH 5.5): 1636.11
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 216.84
    ACD/KOC (pH 7.4): 1636.11
    Polar Surface Area: 24 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 41.1±5.0 dyne/cm
    Molar Volume: 168.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    Subcooled liquid VP: 0.00322 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):  27.43
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -3.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0295
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0795  (months      )
   Biowin4 (Primary Survey Model) :   3.3695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4176
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3599
 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):  0.429 Pa (0.00322 mm Hg)
  Log Koa (Koawin est  ): 7.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-006 
       Octanol/air (Koa) model:  4.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000559 
       Octanol/air (Koa) model:  0.000385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9984 E-12 cm3/molecule-sec
      Half-Life =     1.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3156
      Log Koc:  3.499 

 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 = 1.998 (BCF = 99.49)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      205.8  hours   (8.576 days)
    Half-Life from Model Lake :       2361  hours   (98.36 days)

 Removal In Wastewater Treatment:
    Total removal:              13.21  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.83  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.603           28.5         1000       
   Water     14.2            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  1.22            1.3e+004     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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