ChemSpider 2D Image | 4-(Benzyloxy)-N-[4-(4-ethyl-1-piperazinyl)phenyl]benzamide | C26H29N3O2

4-(Benzyloxy)-N-[4-(4-ethyl-1-piperazinyl)phenyl]benzamide

  • Molecular FormulaC26H29N3O2
  • Average mass415.527 Da
  • Monoisotopic mass415.225983 Da
  • ChemSpider ID2599627

More details:

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

4-(Benzyloxy)-N-[4-(4-ethyl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(Benzyloxy)-N-[4-(4-ethyl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
4-(Benzyloxy)-N-[4-(4-éthyl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[4-(4-ethyl-1-piperazinyl)phenyl]-4-(phenylmethoxy)- [ACD/Index Name]
4-(benzyloxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
4-Benzyloxy-N-[4-(4-ethyl-piperazin-1-yl)-phenyl]-benzamide
737781-29-2 [RN]
AC1MNIM5
AGN-PC-0KSY0J
AKDGGFJLIIGXTG-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 539.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.0±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 125.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 16.67
    ACD/KOC (pH 5.5): 66.67
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 757.69
    ACD/KOC (pH 7.4): 3029.51
    Polar Surface Area: 45 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 353.9±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.2186
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.405E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -14.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.3546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1920
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2669
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 19.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  9.25E+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 = 224.4004 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  2.941E+005
      Log Koc:  5.469 

 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 = 2.951 (BCF = 894.2)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.343E+013  hours   (1.393E+012 days)
    Half-Life from Model Lake : 3.647E+014  hours   (1.52E+013 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       6.88e-007       1.14         1000       
   Water     3.29            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.86            3.89e+004    0          
     Persistence Time: 8.93e+003 hr

    Click to predict properties on the Chemicalize site


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