ChemSpider 2D Image | N-[2-(4-Methoxyphenoxy)ethyl]-2-[2-oxo-2-(1-piperidinyl)ethoxy]benzamide | C23H28N2O5

N-[2-(4-Methoxyphenoxy)ethyl]-2-[2-oxo-2-(1-piperidinyl)ethoxy]benzamide

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID2233807

More details:

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

Benzamide, N-[2-(4-methoxyphenoxy)ethyl]-2-[2-oxo-2-(1-piperidinyl)ethoxy]- [ACD/Index Name]
N-[2-(4-Methoxyphenoxy)ethyl]-2-[2-oxo-2-(1-piperidinyl)ethoxy]benzamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenoxy)ethyl]-2-[2-oxo-2-(1-piperidinyl)ethoxy]benzamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphénoxy)éthyl]-2-[2-oxo-2-(1-pipéridinyl)éthoxy]benzamide [French] [ACD/IUPAC Name]
N-[2-(4-methoxyphenoxy)ethyl][2-(2-oxo-2-piperidylethoxy)phenyl]carboxamide
N-[2-(4-methoxyphenoxy)ethyl]-2-(2-oxo-2-piperidin-1-ylethoxy)benzamide
N-[2-(4-methoxyphenoxy)ethyl]-2-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide

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

AO-080/42575846 [DBID]
MLS000064910 [DBID]
SMR000077915 [DBID]
ZINC04196521 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 660.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.4±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.45
ACD/KOC (pH 5.5): 438.43
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.45
ACD/KOC (pH 7.4): 438.43
Polar Surface Area: 77 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 346.4±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  5.315
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.249 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.247E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -13.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3672
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0048  (months      )
   Biowin4 (Primary Survey Model) :   3.8948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6370
   Biowin6 (MITI Non-Linear Model):   0.4524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1307
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 16.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  1E+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 =  97.8769 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.311 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    :  5.664E+004
      Log Koc:  4.753 

 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 = 1.719 (BCF = 52.37)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+012  hours   (5.984E+010 days)
    Half-Life from Model Lake : 1.567E+013  hours   (6.528E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       6e-005          2.62         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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