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ChemSpider 2D Image | 4-Biphenylyl[4-(3,4-dimethoxybenzyl)-1-piperazinyl]methanone | C26H28N2O3

4-Biphenylyl[4-(3,4-dimethoxybenzyl)-1-piperazinyl]methanone

  • Molecular FormulaC26H28N2O3
  • Average mass416.512 Da
  • Monoisotopic mass416.209991 Da
  • ChemSpider ID974570

More details:

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

4-Biphenylyl[4-(3,4-dimethoxybenzyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
4-Biphenylyl[4-(3,4-dimethoxybenzyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
4-Biphénylyl[4-(3,4-diméthoxybenzyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Biphenyl-4-yl-[4-(3,4-dimethoxy-benzyl)-piperazin-1-yl]-methanone
Methanone, [1,1'-biphenyl]-4-yl[4-[(3,4-dimethoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
1-([1,1'-biphenyl]-4-ylcarbonyl)-4-(3,4-dimethoxybenzyl)piperazine
1-(4-biphenylylcarbonyl)-4-(3,4-dimethoxybenzyl)piperazine
425390-79-0 [RN]
AGN-PC-0K1702
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050330 [DBID]
BIM-0041363.P001 [DBID]
CBMicro_041298 [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: 581.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.6±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 122.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 221.89
    ACD/KOC (pH 5.5): 1232.75
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 622.00
    ACD/KOC (pH 7.4): 3455.60
    Polar Surface Area: 42 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 357.2±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-012  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  2.845
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.991E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -14.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9460
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8755  (months      )
   Biowin4 (Primary Survey Model) :   3.3234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0279
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0241
 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):  9.21E-008 Pa (6.91E-010 mm Hg)
  Log Koa (Koawin est  ): 17.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  2.4E+005 
   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 = 174.8301 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.838E+005
      Log Koc:  5.584 

 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 = 1.941 (BCF = 87.32)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.778E+013  hours   (7.409E+011 days)
    Half-Life from Model Lake :  1.94E+014  hours   (8.082E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       6.76e-007       1.47         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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