ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-2-{2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethoxy}acetamide | C29H37N3O3

N-[2-(1-Cyclohexen-1-yl)ethyl]-2-{2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethoxy}acetamide

  • Molecular FormulaC29H37N3O3
  • Average mass475.622 Da
  • Monoisotopic mass475.283478 Da
  • ChemSpider ID17533970

More details:

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

Acetamide, N-[2-(1-cyclohexen-1-yl)ethyl]-2-[2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethoxy]- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-{2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethoxy}acetamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-{2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethoxy}acetamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-2-{2-[4-(diphénylméthyl)-1-pipérazinyl]-2-oxoéthoxy}acétamide [French] [ACD/IUPAC Name]
2-[2-(4-Benzhydryl-piperazin-1-yl)-2-oxo-ethoxy]-N-(2-cyclohex-1-enyl-ethyl)-acetamide
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
931369-66-3 [RN]
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethoxy}acetamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 664.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.7±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 137.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 830.69
    ACD/KOC (pH 5.5): 3948.38
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1097.76
    ACD/KOC (pH 7.4): 5217.80
    Polar Surface Area: 62 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 414.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-015  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  0.2228
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.747E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6450
   Biowin2 (Non-Linear Model)     :   0.3973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8202  (months      )
   Biowin4 (Primary Survey Model) :   3.2844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0989
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0463
 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):  3.52E-010 Pa (2.64E-012 mm Hg)
  Log Koa (Koawin est  ): 18.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+003 
       Octanol/air (Koa) model:  1.11E+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 = 251.0111 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.377E+006
      Log Koc:  6.139 

 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 = 2.603 (BCF = 400.4)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+013  hours   (5.067E+011 days)
    Half-Life from Model Lake : 1.327E+014  hours   (5.528E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000321        0.393        1000       
   Water     8.21            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  4.95            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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