ChemSpider 2D Image | 1-[4-(4-Biphenylylcarbonyl)-1-piperazinyl]-2-phenylethanone | C25H24N2O2

1-[4-(4-Biphenylylcarbonyl)-1-piperazinyl]-2-phenylethanone

  • Molecular FormulaC25H24N2O2
  • Average mass384.470 Da
  • Monoisotopic mass384.183777 Da
  • ChemSpider ID974418

More details:

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

1-(4-{[1,1'-biphenyl]-4-carbonyl}piperazin-1-yl)-2-phenylethan-1-one
1-(4-{[1,1'-biphenyl]-4-carbonyl}piperazin-1-yl)-2-phenylethanone
1-[4-(4-Biphenylylcarbonyl)-1-piperazinyl]-2-phenylethanon [German] [ACD/IUPAC Name]
1-[4-(4-Biphenylylcarbonyl)-1-piperazinyl]-2-phenylethanone [ACD/IUPAC Name]
1-[4-(4-Biphénylylcarbonyl)-1-pipérazinyl]-2-phényléthanone [French] [ACD/IUPAC Name]
1-[4-(Biphenyl-4-carbonyl)-piperazin-1-yl]-2-phenyl-ethanone
Ethanone, 1-[4-([1,1'-biphenyl]-4-ylcarbonyl)-1-piperazinyl]-2-phenyl- [ACD/Index Name]
1-([1,1'-biphenyl]-4-ylcarbonyl)-4-(phenylacetyl)piperazine
1-(4-biphenylylcarbonyl)-4-(phenylacetyl)piperazine
1-[4-(biphenyl-4-ylcarbonyl)piperazin-1-yl]-2-phenylethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03049992 [DBID]
ZINC00893069 [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: 626.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 286.3±23.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 113.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 467.54
    ACD/KOC (pH 5.5): 2835.69
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 467.54
    ACD/KOC (pH 7.4): 2835.69
    Polar Surface Area: 41 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 322.8±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-012  (Modified Grain method)
    Subcooled liquid VP: 5.01E-010 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):  6.261
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -11.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2957
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.6451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0402
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8012
 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):  6.68E-008 Pa (5.01E-010 mm Hg)
  Log Koa (Koawin est  ): 14.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.9 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8614 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.652E+005
      Log Koc:  5.668 

 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 = 1.811 (BCF = 64.76)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.557E+010  hours   (1.065E+009 days)
    Half-Life from Model Lake : 2.789E+011  hours   (1.162E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000637        4.22         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.46            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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