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Search term: MF = 'C_{11}H_{10}FN'
ChemSpider 2D Image | 1-(4-Fluorophenyl)cyclobutanecarbonitrile | C11H10FN

1-(4-Fluorophenyl)cyclobutanecarbonitrile

  • Molecular FormulaC11H10FN
  • Average mass175.202 Da
  • Monoisotopic mass175.079727 Da
  • ChemSpider ID10652258

More details:

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

1-(4-Fluorophenyl)cyclobutanecarbonitrile [ACD/IUPAC Name]
1-(4-Fluorophényl)cyclobutanecarbonitrile [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)cyclobutancarbonitril [German] [ACD/IUPAC Name]
Cyclobutanecarbonitrile, 1-(4-fluorophenyl)- [ACD/Index Name]
[405090-30-4] [RN]
1-(4-Fluorophenyl)cyclobutane-1-carbonitrile
1-(4-Fluoro-phenyl)-cyclobutanecarbonitrile
1-(4-fluorophenyl)cyclobutanecarbonitrile?
405090-30-4 [RN]
908600-70-4 [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 286.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.5±3.0 kJ/mol
    Flash Point: 120.7±29.1 °C
    Index of Refraction: 1.541
    Molar Refractivity: 47.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.49
    ACD/KOC (pH 5.5): 509.45
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.49
    ACD/KOC (pH 7.4): 509.45
    Polar Surface Area: 24 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 41.7±5.0 dyne/cm
    Molar Volume: 152.5±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00338  (Modified Grain method)
    Subcooled liquid VP: 0.00794 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):  84.41
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.231E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -3.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0228
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1105  (months      )
   Biowin4 (Primary Survey Model) :   3.3898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4396
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2399
 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):  1.06 Pa (0.00794 mm Hg)
  Log Koa (Koawin est  ): 6.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  2.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  0.000166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1170 E-12 cm3/molecule-sec
      Half-Life =     2.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1711
      Log Koc:  3.233 

 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 = 1.620 (BCF = 41.65)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      262.3  hours   (10.93 days)
    Half-Life from Model Lake :       2972  hours   (123.8 days)

 Removal In Wastewater Treatment:
    Total removal:               5.93  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.999           62.4         1000       
   Water     15.9            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.409           1.3e+004     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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