ChemSpider 2D Image | 2-[4-(3-Methoxybenzyl)-1-piperazinyl]-N-(2-phenylethyl)acetamide | C22H29N3O2

2-[4-(3-Methoxybenzyl)-1-piperazinyl]-N-(2-phenylethyl)acetamide

  • Molecular FormulaC22H29N3O2
  • Average mass367.485 Da
  • Monoisotopic mass367.225983 Da
  • ChemSpider ID4968114

More details:

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

1-Piperazineacetamide, 4-[(3-methoxyphenyl)methyl]-N-(2-phenylethyl)- [ACD/Index Name]
2-[4-(3-Methoxybenzyl)-1-piperazinyl]-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(3-Methoxybenzyl)-1-piperazinyl]-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-[4-(3-Méthoxybenzyl)-1-pipérazinyl]-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
2-[4-(3-methoxybenzyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
2-[4-(3-Methoxy-benzyl)-piperazin-1-yl]-N-phenethyl-acetamide
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
2-{4-[(3-METHOXYPHENYL)METHYL]PIPERAZIN-1-YL}-N-(2-PHENYLETHYL)ACETAMIDE
2-{4-[(3-methoxyphenyl)methyl]piperazinyl}-N-(2-phenylethyl)acetamide
904815-24-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 565.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 295.9±30.1 °C
    Index of Refraction: 1.573
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 5.10
    ACD/KOC (pH 5.5): 55.46
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 52.70
    ACD/KOC (pH 7.4): 573.16
    Polar Surface Area: 45 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 328.1±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-011  (Modified Grain method)
    Subcooled liquid VP: 4.57E-009 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):  36.81
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2505.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.099E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -14.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6869
   Biowin2 (Non-Linear Model)     :   0.6593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7123  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0882
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9809
 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):  6.09E-007 Pa (4.57E-009 mm Hg)
  Log Koa (Koawin est  ): 17.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92 
       Octanol/air (Koa) model:  5.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.4049 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.574 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.145E+005
      Log Koc:  5.331 

 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 = 1.211 (BCF = 16.27)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+013  hours   (1.295E+012 days)
    Half-Life from Model Lake : 3.392E+014  hours   (1.413E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       3.1e-008        0.986        1000       
   Water     12.6            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.63e+003 hr

    Click to predict properties on the Chemicalize site


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