ChemSpider 2D Image | 2-(4-Methylphenoxy)-1-[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethanone | C24H31N3O2

2-(4-Methylphenoxy)-1-[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethanone

  • Molecular FormulaC24H31N3O2
  • Average mass393.522 Da
  • Monoisotopic mass393.241638 Da
  • ChemSpider ID1116515

More details:

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

2-(4-Methylphenoxy)-1-[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethanon [German] [ACD/IUPAC Name]
2-(4-Methylphenoxy)-1-[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethanone [ACD/IUPAC Name]
2-(4-Méthylphénoxy)-1-[4-(4-phényl-1-pipérazinyl)-1-pipéridinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-methylphenoxy)-1-[4-(4-phenyl-1-piperazinyl)-1-piperidinyl]- [ACD/Index Name]
1-[4-(4-Phenyl-piperazin-1-yl)-piperidin-1-yl]-2-p-tolyloxy-ethanone
1-{1-[(4-methylphenoxy)acetyl]-4-piperidinyl}-4-phenylpiperazine
2-(4-METHYLPHENOXY)-1-[4-(4-PHENYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]ETHAN-1-ONE
2-(4-methylphenoxy)-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
500105-51-1 [RN]
AC1LPI3G
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 581.9±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: 305.7±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 115.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 29.88
    ACD/KOC (pH 5.5): 178.46
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 410.33
    ACD/KOC (pH 7.4): 2451.07
    Polar Surface Area: 36 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 339.8±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-011  (Modified Grain method)
    Subcooled liquid VP: 9.92E-009 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):  3.35
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6745
   Biowin2 (Non-Linear Model)     :   0.5721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6547  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0287
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6106
 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):  1.32E-006 Pa (9.92E-009 mm Hg)
  Log Koa (Koawin est  ): 17.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  3.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.6030 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.610 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.164E+005
      Log Koc:  5.066 

 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 = 2.006 (BCF = 101.3)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+012  hours   (7.621E+010 days)
    Half-Life from Model Lake : 1.995E+013  hours   (8.314E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.5e-007        0.754        1000       
   Water     4.79            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.535           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

    Click to predict properties on the Chemicalize site


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