ChemSpider 2D Image | N-[1,4-Dioxo-3-(1-piperidinyl)-1,4-dihydro-2-naphthalenyl]-N-(2-phenylethyl)acetamide | C25H26N2O3

N-[1,4-Dioxo-3-(1-piperidinyl)-1,4-dihydro-2-naphthalenyl]-N-(2-phenylethyl)acetamide

  • Molecular FormulaC25H26N2O3
  • Average mass402.486 Da
  • Monoisotopic mass402.194336 Da
  • ChemSpider ID3039549

More details:

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

Acetamide, N-[1,4-dihydro-1,4-dioxo-3-(1-piperidinyl)-2-naphthalenyl]-N-(2-phenylethyl)- [ACD/Index Name]
N-[1,4-Dioxo-3-(1-pipéridinyl)-1,4-dihydro-2-naphtalényl]-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
N-[1,4-Dioxo-3-(1-piperidinyl)-1,4-dihydro-2-naphthalenyl]-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
N-[1,4-Dioxo-3-(1-piperidinyl)-1,4-dihydro-2-naphthalinyl]-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
N-[1,4-Dioxo-3-(piperidin-1-yl)-1,4-dihydronaphthalen-2-yl]-N-(2-phenylethyl)acetamide
329705-45-5 [RN]
N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)-N-(2-phenylethyl)acetamide
N-(1,4-DIOXO-3-PIPERIDIN-1-YLNAPHTHALEN-2-YL)-N-PHENETHYLACETAMIDE
N-(1,4-dioxo-3-piperidyl(2-naphthyl))-N-(2-phenylethyl)acetamide

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

ZINC04837047 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 247.6±22.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 115.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 242.90
    ACD/KOC (pH 5.5): 1774.52
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 242.93
    ACD/KOC (pH 7.4): 1774.71
    Polar Surface Area: 58 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 58.4±5.0 dyne/cm
    Molar Volume: 320.5±5.0 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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-012  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  0.2621
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.475E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -14.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7572
   Biowin2 (Non-Linear Model)     :   0.3169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9029  (months      )
   Biowin4 (Primary Survey Model) :   3.0764  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0413
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0066
 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):  5.68E-008 Pa (4.26E-010 mm Hg)
  Log Koa (Koawin est  ): 18.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.8 
       Octanol/air (Koa) model:  2.41E+006 
   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 = 123.0135 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.791E+004
      Log Koc:  4.446 

 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 = 2.113 (BCF = 129.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.574E+012  hours   (3.572E+011 days)
    Half-Life from Model Lake : 9.353E+013  hours   (3.897E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       1.98e-006       2.06         1000       
   Water     7.06            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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