ChemSpider 2D Image | {1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinylidene}(phenyl)acetonitrile | C23H23FN2O

{1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinylidene}(phenyl)acetonitrile

  • Molecular FormulaC23H23FN2O
  • Average mass362.440 Da
  • Monoisotopic mass362.179443 Da
  • ChemSpider ID51671

More details:

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

{1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidinylidene}(phenyl)acetonitrile [ACD/IUPAC Name]
{1-[4-(4-Fluorophényl)-4-oxobutyl]-4-pipéridinylidène}(phényl)acétonitrile [French] [ACD/IUPAC Name]
{1-[4-(4-Fluorphenyl)-4-oxobutyl]-4-piperidinyliden}(phenyl)acetonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, α-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinylidene]- [ACD/Index Name]
{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-ylidene}(phenyl)acetonitrile

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

AIDS158293 [DBID]
AIDS-158293 [DBID]
NCI60_022755 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 291.0±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 24.90
ACD/KOC (pH 5.5): 88.05
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1141.40
ACD/KOC (pH 7.4): 4035.74
Polar Surface Area: 44 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 312.8±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-010  (Modified Grain method)
    Subcooled liquid VP: 6.44E-008 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):  3.812
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.069 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0017
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6536  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0569
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6734
 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):  8.59E-006 Pa (6.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3514 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.436250 E-17 cm3/molecule-sec
      Half-Life =     0.258 Days (at 7E11 mol/cm3)
      Half-Life =      6.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.919E+005
      Log Koc:  5.283 

 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 = 1.957 (BCF = 90.56)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.289E+008  hours   (3.87E+007 days)
    Half-Life from Model Lake : 1.013E+010  hours   (4.222E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       3.68e-005       1.52         1000       
   Water     3.54            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.93            3.89e+004    0          
     Persistence Time: 8.61e+003 hr

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