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ChemSpider 2D Image | 4-Methoxy-N-[4-(4-morpholinyl)phenyl]benzamide | C18H20N2O3

4-Methoxy-N-[4-(4-morpholinyl)phenyl]benzamide

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID765254

More details:

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

4-Methoxy-N-[4-(4-morpholinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-[4-(4-morpholinyl)phenyl]benzamide [ACD/IUPAC Name]
4-Méthoxy-N-[4-(4-morpholinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)carboxamide
112632-96-9 [RN]
342596-73-0 [RN]
4-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
4-Methoxy-N-(4-morpholin-4-yl-phenyl)-benzamide
4-methoxy-N-(4-morpholinophenyl)benzamide
More...

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

BAS 03417658 [DBID]
BIM-0035206.P001 [DBID]
CBMicro_035207 [DBID]
ZINC00444871 [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: 440.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.3±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 20.89
    ACD/KOC (pH 5.5): 280.36
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.47
    ACD/KOC (pH 7.4): 381.98
    Polar Surface Area: 51 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 255.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-010  (Modified Grain method)
    Subcooled liquid VP: 6.42E-008 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):  66.14
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.860E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -12.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3883
   Biowin2 (Non-Linear Model)     :   0.1053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.3819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1664
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2089
 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):  8.56E-006 Pa (6.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.9170 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  299.8
      Log Koc:  2.477 

 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 = 1.280 (BCF = 19.06)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+011  hours   (5.479E+009 days)
    Half-Life from Model Lake : 1.434E+012  hours   (5.977E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       8.75e-007       1.49         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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