ChemSpider 2D Image | 4-Biphenylyl[4-(4-methoxybenzoyl)-1-piperazinyl]methanone | C25H24N2O3

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

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID914671

More details:

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

4-Biphenylyl[4-(4-methoxybenzoyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
4-Biphenylyl[4-(4-methoxybenzoyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
4-Biphénylyl[4-(4-méthoxybenzoyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Biphenyl-4-yl[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
Biphenyl-4-yl-[4-(4-methoxy-benzoyl)-piperazin-1-yl]-methanone
Methanone, [1,1'-biphenyl]-4-yl[4-(4-methoxybenzoyl)-1-piperazinyl]- [ACD/Index Name]
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-phenylphenyl)methanone
[4-(Biphenyl-4-carbonyl)-piperazin-1-yl]-(4-methoxy-phenyl)-methanone
1-([1,1'-biphenyl]-4-ylcarbonyl)-4-(4-methoxybenzoyl)piperazine
1-(4-biphenylylcarbonyl)-4-(4-methoxybenzoyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04057153 [DBID]
ZINC00779574 [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: 632.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.3±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 274.15
    ACD/KOC (pH 5.5): 1935.15
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 274.15
    ACD/KOC (pH 7.4): 1935.16
    Polar Surface Area: 50 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 331.9±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-013  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  11.25
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.098E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -12.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2372
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1696  (months      )
   Biowin4 (Primary Survey Model) :   3.7628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1554
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7037
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7484 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.694 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    :  7.486E+004
      Log Koc:  4.874 

 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 = 1.493 (BCF = 31.11)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.797E+011  hours   (7.488E+009 days)
    Half-Life from Model Lake :  1.96E+012  hours   (8.168E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.000208        3.39         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.205           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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