ChemSpider 2D Image | 4-Biphenylyl(4-phenyl-1-piperazinyl)methanone | C23H22N2O

4-Biphenylyl(4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC23H22N2O
  • Average mass342.434 Da
  • Monoisotopic mass342.173218 Da
  • ChemSpider ID602000

More details:

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

4-Biphenylyl(4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
4-Biphenylyl(4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
4-Biphénylyl(4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Biphenyl-4-yl-(4-phenyl-piperazin-1-yl)-methanone
Methanone, [1,1'-biphenyl]-4-yl(4-phenyl-1-piperazinyl)- [ACD/Index Name]
(4-phenylphenyl)-(4-phenylpiperazin-1-yl)methanone
1-([1,1'-biphenyl]-4-ylcarbonyl)-4-phenylpiperazine
1-(4-biphenylylcarbonyl)-4-phenylpiperazine
1-(biphenyl-4-ylcarbonyl)-4-phenylpiperazine
329935-45-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11493164 [DBID]
BAS 00785411 [DBID]
ZINC00061479 [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: 549.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 246.3±22.5 °C
    Index of Refraction: 1.625
    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: 3.28
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 671.36
    ACD/KOC (pH 5.5): 3666.26
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 676.28
    ACD/KOC (pH 7.4): 3693.13
    Polar Surface Area: 24 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 295.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  1.75
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.510E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -10.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8456
   Biowin2 (Non-Linear Model)     :   0.9014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1774  (months      )
   Biowin4 (Primary Survey Model) :   3.2809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0709
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1864
 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):  2.96E-006 Pa (2.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.8184 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.135E+004
      Log Koc:  4.961 

 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 = 2.541 (BCF = 347.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.942E+009  hours   (8.09E+007 days)
    Half-Life from Model Lake : 2.118E+010  hours   (8.826E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000146        1.29         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.1             1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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