ChemSpider 2D Image | (4-Fluorophenyl)[1-(4-phenylbutyl)-4-piperidinyl]methanone | C22H26FNO

(4-Fluorophenyl)[1-(4-phenylbutyl)-4-piperidinyl]methanone

  • Molecular FormulaC22H26FNO
  • Average mass339.446 Da
  • Monoisotopic mass339.199829 Da
  • ChemSpider ID4403727

More details:

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

(4-fluorophenyl)-[1-(4-phenylbutyl)-4-piperidinyl]methanone
(4-Fluorophenyl)[1-(4-phenylbutyl)-4-piperidinyl]methanone [ACD/IUPAC Name]
(4-Fluorophényl)[1-(4-phénylbutyl)-4-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
(4-Fluorphenyl)[1-(4-phenylbutyl)-4-piperidinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (4-fluorophenyl)[1-(4-phenylbutyl)-4-piperidinyl]- [ACD/Index Name]
(4-fluorophenyl)[1-(4-phenylbutyl)piperidin-4-yl]methanone
(4-Fluoro-phenyl)-[1-(4-phenyl-butyl)-piperidin-4-yl]-methanone
120357-05-3 [RN]
CHEMBL19259
hydrogen oxalate salt

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

NCGC00024632-01 [DBID]
Tocris-0523 [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: 472.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.5±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 4.05
ACD/KOC (pH 5.5): 15.37
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 159.26
ACD/KOC (pH 7.4): 603.98
Polar Surface Area: 20 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 310.0±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  1.334
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7578 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-009  atm-m3/mole
   Group Method:   2.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.766E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -7.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2397
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0104
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7558
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  1.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2606 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.169E+005
      Log Koc:  5.501 

 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 = 2.732 (BCF = 540)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.513E+006  hours   (1.881E+005 days)
    Half-Life from Model Lake : 4.924E+007  hours   (2.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.00042         2.13         1000       
   Water     1.9             4.32e+003    1000       
   Soil      69.3            8.64e+003    1000       
   Sediment  28.8            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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