ChemSpider 2D Image | 4-Butoxy-N-{3,5-dimethyl-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}benzamide | C25H32N2O5

4-Butoxy-N-{3,5-dimethyl-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}benzamide

  • Molecular FormulaC25H32N2O5
  • Average mass440.532 Da
  • Monoisotopic mass440.231110 Da
  • ChemSpider ID3078430

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

4-Butoxy-N-{3,5-dimethyl-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}benzamid [German] [ACD/IUPAC Name]
4-Butoxy-N-{3,5-dimethyl-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}benzamide [ACD/IUPAC Name]
4-Butoxy-N-{3,5-diméthyl-4-[2-(4-morpholinyl)-2-oxoéthoxy]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butoxy-N-[3,5-dimethyl-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]- [ACD/Index Name]
405277-27-2 [RN]
4-butoxy-N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
4-Butoxy-N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxo-ethoxy)-phenyl]-benzamide
4-butoxy-N-{3,5-dimethyl-4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}benzamide
MFCD02625563
N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl](4-butoxyphenyl)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/40650267 [DBID]
MLS000547208 [DBID]
SMR000114233 [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: 573.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.6±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 123.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 251.42
    ACD/KOC (pH 5.5): 1818.93
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 251.42
    ACD/KOC (pH 7.4): 1818.93
    Polar Surface Area: 77 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 373.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-014  (Modified Grain method)
    Subcooled liquid VP: 2.24E-011 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):  1.126
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.440E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -13.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0923
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1409  (months      )
   Biowin4 (Primary Survey Model) :   3.8995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4559
   Biowin6 (MITI Non-Linear Model):   0.1343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2904
 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):  2.99E-009 Pa (2.24E-011 mm Hg)
  Log Koa (Koawin est  ): 17.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  4.7E+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 = 165.5122 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 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    :  1836
      Log Koc:  3.264 

 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 = 2.168 (BCF = 147.4)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.791E+012  hours   (7.464E+010 days)
    Half-Life from Model Lake : 1.954E+013  hours   (8.143E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00024         1.55         1000       
   Water     8.87            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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