ChemSpider 2D Image | N-Cycloheptyl-2-[4-(3-methoxybenzyl)-1-piperazinyl]acetamide | C21H33N3O2

N-Cycloheptyl-2-[4-(3-methoxybenzyl)-1-piperazinyl]acetamide

  • Molecular FormulaC21H33N3O2
  • Average mass359.506 Da
  • Monoisotopic mass359.257263 Da
  • ChemSpider ID4967588

More details:

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

1-Piperazineacetamide, N-cycloheptyl-4-[(3-methoxyphenyl)methyl]- [ACD/Index Name]
N-Cycloheptyl-2-[4-(3-methoxybenzyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-2-[4-(3-methoxybenzyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-Cycloheptyl-2-[4-(3-méthoxybenzyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-cycloheptyl-2-[4-(3-methoxybenzyl)piperazin-1-yl]acetamide
MFCD06082483
N-Cycloheptyl-2-[4-(3-methoxy-benzyl)-piperazin-1-yl]-acetamide
N-cycloheptyl-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
N-CYCLOHEPTYL-2-{4-[(3-METHOXYPHENYL)METHYL]PIPERAZIN-1-YL}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: 540.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 280.9±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 105.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 5.64
    ACD/KOC (pH 5.5): 58.85
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 60.62
    ACD/KOC (pH 7.4): 632.53
    Polar Surface Area: 45 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 48.5±5.0 dyne/cm
    Molar Volume: 321.5±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  13.64
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14760 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.474E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -13.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5079
   Biowin2 (Non-Linear Model)     :   0.1676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7828  (months      )
   Biowin4 (Primary Survey Model) :   3.0356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0315
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3068
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 16.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  8.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.2127 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.500 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.332E+004
      Log Koc:  4.368 

 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 = 1.644 (BCF = 44.05)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.365E+012  hours   (5.689E+010 days)
    Half-Life from Model Lake :  1.49E+013  hours   (6.207E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       3.61e-007       0.95         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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