ChemSpider 2D Image | {4-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-piperidinyl}(1-naphthyl)methanone | C27H31N3O2

{4-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-piperidinyl}(1-naphthyl)methanone

  • Molecular FormulaC27H31N3O2
  • Average mass429.554 Da
  • Monoisotopic mass429.241638 Da
  • ChemSpider ID2186507

More details:

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

{4-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-piperidinyl}(1-naphthyl)methanon [German] [ACD/IUPAC Name]
{4-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-piperidinyl}(1-naphthyl)methanone [ACD/IUPAC Name]
{4-[4-(2-Méthoxyphényl)-1-pipérazinyl]-1-pipéridinyl}(1-naphtyl)méthanone [French] [ACD/IUPAC Name]
{4-[4-(2-Methoxyphenyl)piperazin-1-yl]piperidin-1-yl}(1-naphthyl)methanone
Methanone, [4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl]-1-naphthalenyl- [ACD/Index Name]
[4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
{4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}(naphthalen-1-yl)methanone
{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-piperidin-1-yl}-naphthalen-1-yl-methanone
1-(2-methoxyphenyl)-4-[1-(1-naphthoyl)-4-piperidinyl]piperazine
1-(2-METHOXYPHENYL)-4-[1-(NAPHTHALENE-1-CARBONYL)PIPERIDIN-4-YL]PIPERAZINE
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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: 621.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.8±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 128.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 20.65
    ACD/KOC (pH 5.5): 93.15
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 670.88
    ACD/KOC (pH 7.4): 3027.10
    Polar Surface Area: 36 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 359.1±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  0.5233
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -15.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4746
   Biowin2 (Non-Linear Model)     :   0.0693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7534
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 19.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  4.43E+006 
   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 = 310.5692 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.797 Min
   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    :  3.191E+005
      Log Koc:  5.504 

 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 = 2.531 (BCF = 339.3)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.644E+013  hours   (2.352E+012 days)
    Half-Life from Model Lake : 6.157E+014  hours   (2.565E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.77e-007       0.827        1000       
   Water     3.86            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.79            3.89e+004    0          
     Persistence Time: 8.28e+003 hr

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