ChemSpider 2D Image | 1-(4-METHOXYBENZOYL)-4-[(3-METHOXYPHENYL)METHYL]PIPERAZINE | C20H24N2O3

1-(4-METHOXYBENZOYL)-4-[(3-METHOXYPHENYL)METHYL]PIPERAZINE

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID649115

More details:

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

[4-(3-Methoxybenzyl)-1-piperazinyl](4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(3-Methoxybenzyl)-1-piperazinyl](4-methoxyphenyl)methanone [ACD/IUPAC Name]
[4-(3-Méthoxybenzyl)-1-pipérazinyl](4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
1-(4-METHOXYBENZOYL)-4-[(3-METHOXYPHENYL)METHYL]PIPERAZINE
Methanone, (4-methoxyphenyl)[4-[(3-methoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
(4-methoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
[4-(3-methoxybenzyl)piperazin-1-yl](4-methoxyphenyl)methanone
[4-(3-Methoxy-benzyl)-piperazin-1-yl]-(4-methoxy-phenyl)-methanone
1-(4-methoxybenzoyl)-4-(3-methoxybenzyl)piperazine
354535-76-5 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 503.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.5±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 16.85
    ACD/KOC (pH 5.5): 195.06
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 46.97
    ACD/KOC (pH 7.4): 543.84
    Polar Surface Area: 42 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 291.9±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-007 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):  96.74
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -13.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0216  (months      )
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8606
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 15.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.1709 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9952
      Log Koc:  3.998 

 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 = 0.981 (BCF = 9.567)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+012  hours   (5.144E+010 days)
    Half-Life from Model Lake : 1.347E+013  hours   (5.612E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       3.65e-008       1.32         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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