ChemSpider 2D Image | 4-Biphenylyl[4-(4-fluorophenyl)-1-piperazinyl]methanone | C23H21FN2O

4-Biphenylyl[4-(4-fluorophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC23H21FN2O
  • Average mass360.424 Da
  • Monoisotopic mass360.163788 Da
  • ChemSpider ID942467

More details:

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

4-Biphenylyl[4-(4-fluorophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
4-Biphénylyl[4-(4-fluorophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
4-Biphenylyl[4-(4-fluorphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Biphenyl-4-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
Methanone, [1,1'-biphenyl]-4-yl[4-(4-fluorophenyl)-1-piperazinyl]- [ACD/Index Name]
[4-(4-fluorophenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
1-(4-biphenylylcarbonyl)-4-(4-fluorophenyl)piperazine
1-(biphenyl-4-ylcarbonyl)-4-(4-fluorophenyl)piperazine
333350-74-6 [RN]
4-(4-fluorophenyl)piperazinyl 4-phenylphenyl ketone
More...

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

BAS 00785410 [DBID]
BIM-0027142.P001 [DBID]
CBMicro_027186 [DBID]
ZINC00834250 [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: 561.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.2±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 971.95
    ACD/KOC (pH 5.5): 4779.63
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 977.89
    ACD/KOC (pH 7.4): 4808.83
    Polar Surface Area: 24 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 299.3±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  0.9185
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1011
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7087  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1152
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3091
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 14.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7311 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.479E+005
      Log Koc:  5.170 

 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 = 2.695 (BCF = 495.9)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+009  hours   (7.114E+007 days)
    Half-Life from Model Lake : 1.863E+010  hours   (7.761E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       5.12e-005       2.52         1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.49            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement