ChemSpider 2D Image | 2-(4-Methylphenoxy)-N-[2-(4-morpholinylcarbonyl)phenyl]butanamide | C22H26N2O4

2-(4-Methylphenoxy)-N-[2-(4-morpholinylcarbonyl)phenyl]butanamide

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID4131506

More details:

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

2-(4-Methylphenoxy)-N-[2-(4-morpholinylcarbonyl)phenyl]butanamid [German] [ACD/IUPAC Name]
2-(4-Methylphenoxy)-N-[2-(4-morpholinylcarbonyl)phenyl]butanamide [ACD/IUPAC Name]
2-(4-Méthylphénoxy)-N-[2-(4-morpholinylcarbonyl)phényl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 2-(4-methylphenoxy)-N-[2-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
2-(4-methylphenoxy)-N-[2-(morpholin-4-ylcarbonyl)phenyl]butanamide
2-(4-methylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]butanamide
875082-60-3 [RN]
AC1NL7R9
AGN-PC-0LJZWX
ARONIS010843
More...

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

AN-329/43341725 [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: 624.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.6±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 107.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.84
    ACD/KOC (pH 5.5): 1139.63
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.84
    ACD/KOC (pH 7.4): 1139.63
    Polar Surface Area: 68 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 316.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-012  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  6.556
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.873E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8250
   Biowin2 (Non-Linear Model)     :   0.9134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1039  (months      )
   Biowin4 (Primary Survey Model) :   3.7056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2095
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2136
 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):  7.56E-008 Pa (5.67E-010 mm Hg)
  Log Koa (Koawin est  ): 15.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.7 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3638 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.2
      Log Koc:  2.900 

 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 = 1.804 (BCF = 63.74)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+011  hours   (6.031E+009 days)
    Half-Life from Model Lake : 1.579E+012  hours   (6.58E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       9.94e-005       2.37         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.45            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement