ChemSpider 2D Image | 1-Naphthyl[4-(3-pyridinylmethyl)-1-piperazinyl]methanone | C21H21N3O

1-Naphthyl[4-(3-pyridinylmethyl)-1-piperazinyl]methanone

  • Molecular FormulaC21H21N3O
  • Average mass331.411 Da
  • Monoisotopic mass331.168457 Da
  • ChemSpider ID687610

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

1-(NAPHTHALENE-1-CARBONYL)-4-(PYRIDIN-3-YLMETHYL)PIPERAZINE
1-(NAPHTHALENE-1-CARBONYL)-4-[(PYRIDIN-3-YL)METHYL]PIPERAZINE
1-Naphthyl[4-(3-pyridinylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
1-Naphthyl[4-(3-pyridinylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
1-Naphthyl[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
1-Naphtyl[4-(3-pyridinylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, 1-naphthalenyl[4-(3-pyridinylmethyl)-1-piperazinyl]- [ACD/Index Name]
Naphthalen-1-yl-(4-pyridin-3-ylmethyl-piperazin-1-yl)-methanone
1-(1-naphthoyl)-4-(3-pyridinylmethyl)piperazine
425391-80-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050510 [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: 532.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.0±28.7 °C
    Index of Refraction: 1.662
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 16.80
    ACD/KOC (pH 5.5): 226.43
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 27.91
    ACD/KOC (pH 7.4): 376.24
    Polar Surface Area: 36 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 271.2±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-010  (Modified Grain method)
    Subcooled liquid VP: 4.04E-008 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):  6201
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1301.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.129E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -14.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4401
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9436  (months      )
   Biowin4 (Primary Survey Model) :   3.2683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1519
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7027
 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):  5.39E-006 Pa (4.04E-008 mm Hg)
  Log Koa (Koawin est  ): 16.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  8.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0843 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.227E+005
      Log Koc:  5.348 

 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 = 0.572 (BCF = 3.735)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.331E+013  hours   (1.388E+012 days)
    Half-Life from Model Lake : 3.634E+014  hours   (1.514E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       8.57e-009       1.82         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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