ChemSpider 2D Image | [1-(4-Methoxybenzoyl)-4-piperidinyl](4-phenyl-1-piperazinyl)methanone | C24H29N3O3

[1-(4-Methoxybenzoyl)-4-piperidinyl](4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC24H29N3O3
  • Average mass407.505 Da
  • Monoisotopic mass407.220886 Da
  • ChemSpider ID1111462

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

[1-(4-Methoxybenzoyl)-4-piperidinyl](4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[1-(4-Methoxybenzoyl)-4-piperidinyl](4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
[1-(4-Méthoxybenzoyl)-4-pipéridinyl](4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
[1-(4-Methoxybenzoyl)piperidin-4-yl](4-phenylpiperazin-1-yl)methanone
Methanone, [1-(4-methoxybenzoyl)-4-piperidinyl](4-phenyl-1-piperazinyl)- [ACD/Index Name]
(4-Methoxy-phenyl)-[4-(4-phenyl-piperazine-1-carbonyl)-piperidin-1-yl]-methanone
(4-methoxyphenyl){4-[(4-phenylpiperazin-1-yl)carbonyl]piperidin-1-yl}methanone
[1-(4-methoxybenzoyl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
1-[1-(4-METHOXYBENZOYL)PIPERIDINE-4-CARBONYL]-4-PHENYLPIPERAZINE
1-{[1-(4-methoxybenzoyl)-4-piperidinyl]carbonyl}-4-phenylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01156965 [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: 636.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.9±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 115.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.27
    ACD/KOC (pH 5.5): 676.37
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.62
    ACD/KOC (pH 7.4): 680.20
    Polar Surface Area: 53 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 338.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-012  (Modified Grain method)
    Subcooled liquid VP: 8.79E-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):  20.32
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -13.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0286
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8993  (months      )
   Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1081
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8374
 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):  1.17E-007 Pa (8.79E-010 mm Hg)
  Log Koa (Koawin est  ): 16.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.6 
       Octanol/air (Koa) model:  3.69E+003 
   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 = 248.3580 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 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    :  1.729E+004
      Log Koc:  4.238 

 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 = 1.222 (BCF = 16.67)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+012  hours   (9.581E+010 days)
    Half-Life from Model Lake : 2.508E+013  hours   (1.045E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       4.79e-006       1.03         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


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