ChemSpider 2D Image | 4-(4-Benzyl-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone | C22H26FNO

4-(4-Benzyl-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone

  • Molecular FormulaC22H26FNO
  • Average mass339.446 Da
  • Monoisotopic mass339.199829 Da
  • ChemSpider ID186717

More details:

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

1-Butanone, 1-(4-fluorophenyl)-4-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
4-(4-Benzyl-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone [ACD/IUPAC Name]
4-(4-Benzyl-1-pipéridinyl)-1-(4-fluorophényl)-1-butanone [French] [ACD/IUPAC Name]
4-(4-Benzyl-1-piperidinyl)-1-(4-fluorphenyl)-1-butanon [German] [ACD/IUPAC Name]
4-(4-benzylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
4-(4-Benzyl-piperidin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.1±23.2 °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: 4.92
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 8.17
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 28.74
ACD/KOC (pH 7.4): 112.20
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:   1.86E-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 = 118.0506 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 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    :  3.104E+005
      Log Koc:  5.492 

 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:  1.86E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   5.8E+006  hours   (2.416E+005 days)
    Half-Life from Model Lake : 6.327E+007  hours   (2.636E+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       0.00033         2.17         1000       
   Water     1.9             4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  28.7            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

Click to predict properties on the Chemicalize site


Advertisement