ChemSpider 2D Image | 4-Methoxy-N-[4-(4-morpholinylmethyl)phenyl]benzamide | C19H22N2O3

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

  • Molecular FormulaC19H22N2O3
  • Average mass326.390 Da
  • Monoisotopic mass326.163055 Da
  • ChemSpider ID744162

More details:

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

4-Methoxy-N-[4-(4-morpholinylmethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-[4-(4-morpholinylmethyl)phenyl]benzamide [ACD/IUPAC Name]
4-Méthoxy-N-[4-(4-morpholinylméthyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-[4-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
4-Methoxy-N-(4-morpholin-4-ylmethyl-phenyl)-benzamide
4-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
4-METHOXY-N-{4-[(MORPHOLIN-4-YL)METHYL]PHENYL}BENZAMIDE
638153-66-9 [RN]
AC1LGTBI
AGN-PC-0JX0W0
More...

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

AP-970/41680534 [DBID]
MLS000535512 [DBID]
SMR000142947 [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: 418.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 206.6±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.65
    ACD/KOC (pH 5.5): 24.57
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.40
    ACD/KOC (pH 7.4): 259.04
    Polar Surface Area: 51 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 269.7±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-010  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  125.8
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  448.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -13.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3816
   Biowin2 (Non-Linear Model)     :   0.0880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1021  (months      )
   Biowin4 (Primary Survey Model) :   3.3616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0690
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2163
 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):  4.36E-006 Pa (3.27E-008 mm Hg)
  Log Koa (Koawin est  ): 16.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  3.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.0649 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407
      Log Koc:  2.610 

 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 = 0.953 (BCF = 8.985)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.903E+012  hours   (1.626E+011 days)
    Half-Life from Model Lake : 4.258E+013  hours   (1.774E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       7.01e-008       1.39         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement