ChemSpider 2D Image | 2-(2-Phenoxyethoxy)-N-[2-(1-piperidinylcarbonyl)phenyl]benzamide | C27H28N2O4

2-(2-Phenoxyethoxy)-N-[2-(1-piperidinylcarbonyl)phenyl]benzamide

  • Molecular FormulaC27H28N2O4
  • Average mass444.522 Da
  • Monoisotopic mass444.204895 Da
  • ChemSpider ID4135817

More details:

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

2-(2-Phenoxyethoxy)-N-[2-(1-piperidinylcarbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-(2-Phenoxyethoxy)-N-[2-(1-piperidinylcarbonyl)phenyl]benzamide [ACD/IUPAC Name]
2-(2-Phénoxyéthoxy)-N-[2-(1-pipéridinylcarbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(2-phenoxyethoxy)-N-[2-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
[2-(2-phenoxyethoxy)phenyl]-N-[2-(piperidylcarbonyl)phenyl]carboxamide
2-(2-phenoxyethoxy)-N-[2-(piperidin-1-ylcarbonyl)phenyl]benzamide
2-(2-phenoxyethoxy)-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
2-(2-Phenoxy-ethoxy)-N-[2-(piperidine-1-carbonyl)-phenyl]-benzamide
881580-73-0 [RN]
MFCD07143311

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 591.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.4±28.7 °C
    Index of Refraction: 1.627
    Molar Refractivity: 128.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3465.21
    ACD/KOC (pH 5.5): 11894.12
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3465.20
    ACD/KOC (pH 7.4): 11894.10
    Polar Surface Area: 68 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 362.3±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-015  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  0.05522
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.141E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3481
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0142  (months      )
   Biowin4 (Primary Survey Model) :   3.7764  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3377
   Biowin6 (MITI Non-Linear Model):   0.0922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5141
 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):  7.41E-010 Pa (5.56E-012 mm Hg)
  Log Koa (Koawin est  ): 18.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+003 
       Octanol/air (Koa) model:  7.6E+005 
   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 =  95.1008 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 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    :  3.438E+004
      Log Koc:  4.536 

 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 = 3.326 (BCF = 2120)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.212E+011  hours   (3.838E+010 days)
    Half-Life from Model Lake : 1.005E+013  hours   (4.187E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.00147         2.7          1000       
   Water     5.27            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

    Click to predict properties on the Chemicalize site


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