ChemSpider 2D Image | 2-{4-[2-(4-Benzyl-1-piperidinyl)-2-oxoethyl]-1-piperazinyl}-N-(2,6-dimethylphenyl)acetamide | C28H38N4O2

2-{4-[2-(4-Benzyl-1-piperidinyl)-2-oxoethyl]-1-piperazinyl}-N-(2,6-dimethylphenyl)acetamide

  • Molecular FormulaC28H38N4O2
  • Average mass462.627 Da
  • Monoisotopic mass462.299469 Da
  • ChemSpider ID11146677

More details:

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

1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]- [ACD/Index Name]
2-{4-[2-(4-Benzyl-1-piperidinyl)-2-oxoethyl]-1-piperazinyl}-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{4-[2-(4-Benzyl-1-piperidinyl)-2-oxoethyl]-1-piperazinyl}-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-{4-[2-(4-Benzyl-1-pipéridinyl)-2-oxoéthyl]-1-pipérazinyl}-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 647.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.6±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 206.27
ACD/KOC (pH 5.5): 1287.44
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 417.15
ACD/KOC (pH 7.4): 2603.69
Polar Surface Area: 56 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 402.8±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-015  (Modified Grain method)
    Subcooled liquid VP: 4.04E-012 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):  4.746
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.491E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -14.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.7123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3562  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2186
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.7286
 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-010 Pa (4.04E-012 mm Hg)
  Log Koa (Koawin est  ): 17.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E+003 
       Octanol/air (Koa) model:  7.36E+004 
   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 = 243.5464 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   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    :  9.773E+005
      Log Koc:  5.990 

 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 = 1.479 (BCF = 30.14)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.281E+013  hours   (9.506E+011 days)
    Half-Life from Model Lake : 2.489E+014  hours   (1.037E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       5.62e-005       1.05         1000       
   Water     8.17            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 5.92e+003 hr

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