ChemSpider 2D Image | N-[2-(4-Morpholinylcarbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide | C26H26N2O5

N-[2-(4-Morpholinylcarbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide

  • Molecular FormulaC26H26N2O5
  • Average mass446.495 Da
  • Monoisotopic mass446.184174 Da
  • ChemSpider ID4136452

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

Benzamide, N-[2-(4-morpholinylcarbonyl)phenyl]-3-(2-phenoxyethoxy)- [ACD/Index Name]
N-[2-(4-Morpholinylcarbonyl)phenyl]-3-(2-phenoxyethoxy)benzamid [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinylcarbonyl)phenyl]-3-(2-phenoxyethoxy)benzamide [ACD/IUPAC Name]
N-[2-(4-Morpholinylcarbonyl)phényl]-3-(2-phénoxyéthoxy)benzamide [French] [ACD/IUPAC Name]
881591-46-4 [RN]
AC1NLFDS
AGN-PC-0LK3N3
AKOS000500098
ARONIS012526
MCULE-8000796839
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385582 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 602.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.3±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 125.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.25
    ACD/KOC (pH 5.5): 1713.24
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.25
    ACD/KOC (pH 7.4): 1713.23
    Polar Surface Area: 77 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 353.3±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-015  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  1.668
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -15.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9998
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0011  (months      )
   Biowin4 (Primary Survey Model) :   3.7638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3135
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6514
 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):  6.13E-010 Pa (4.6E-012 mm Hg)
  Log Koa (Koawin est  ): 18.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E+003 
       Octanol/air (Koa) model:  2.03E+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 = 111.7238 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 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    :  1833
      Log Koc:  3.263 

 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 = 1.981 (BCF = 95.63)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+014  hours   (5.773E+012 days)
    Half-Life from Model Lake : 1.511E+015  hours   (6.297E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.68e-005       2.3          1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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