ChemSpider 2D Image | (3-Fluorophenyl)[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]methanone | C22H26FN3O

(3-Fluorophenyl)[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]methanone

  • Molecular FormulaC22H26FN3O
  • Average mass367.460 Da
  • Monoisotopic mass367.205994 Da
  • ChemSpider ID1255228

More details:

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

(3-Fluorophenyl)[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]methanone [ACD/IUPAC Name]
(3-Fluorophényl)[4-(4-phényl-1-pipérazinyl)-1-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
(3-Fluorphenyl)[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (3-fluorophenyl)[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]- [ACD/Index Name]
(3-fluorophenyl)[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
(3-fluorophenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
(3-Fluoro-phenyl)-[4-(4-phenyl-piperazin-1-yl)-piperidin-1-yl]-methanone
1-[1-(3-fluorobenzoyl)-4-piperidinyl]-4-phenylpiperazine
1-[1-(3-FLUOROBENZOYL)PIPERIDIN-4-YL]-4-PHENYLPIPERAZINE
500148-07-2 [RN]
More...

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

EU-0081981 [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: 527.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 273.0±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 7.10
    ACD/KOC (pH 5.5): 59.31
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 119.80
    ACD/KOC (pH 7.4): 1000.58
    Polar Surface Area: 27 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 305.2±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  10.12
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  353.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.638E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -12.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3097
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1625
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4428
 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):  1.2E-005 Pa (9.02E-008 mm Hg)
  Log Koa (Koawin est  ): 15.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  1.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.8625 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.773 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.273E+004
      Log Koc:  4.798 

 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 = 1.717 (BCF = 52.13)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.586E+011  hours   (1.078E+010 days)
    Half-Life from Model Lake : 2.821E+012  hours   (1.175E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       1.23e-007       0.826        1000       
   Water     6.05            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.245           3.89e+004    0          
     Persistence Time: 6.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement