ChemSpider 2D Image | 2-Methoxy-3-methyl-N-[4-(4-morpholinylmethyl)phenyl]benzamide | C20H24N2O3

2-Methoxy-3-methyl-N-[4-(4-morpholinylmethyl)phenyl]benzamide

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID744149

More details:

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

2-Methoxy-3-methyl-N-[4-(4-morpholinylmethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Methoxy-3-methyl-N-[4-(4-morpholinylmethyl)phenyl]benzamide [ACD/IUPAC Name]
2-Méthoxy-3-méthyl-N-[4-(4-morpholinylméthyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methoxy-3-methyl-N-[4-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
2-Methoxy-3-methyl-N-(4-morpholin-4-ylmethyl-phenyl)-benzamide
2-methoxy-3-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
2-METHOXY-3-METHYL-N-{4-[(MORPHOLIN-4-YL)METHYL]PHENYL}BENZAMIDE
638155-66-5 [RN]
DZOUUKYQLDDNKN-UHFFFAOYSA-N

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

MLS000062423 [DBID]
SMR000073122 [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: 438.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.2±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 2.61
    ACD/KOC (pH 5.5): 34.34
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 26.88
    ACD/KOC (pH 7.4): 354.08
    Polar Surface Area: 51 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 286.0±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  35.35
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -13.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4296
   Biowin2 (Non-Linear Model)     :   0.1234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9962  (months      )
   Biowin4 (Primary Survey Model) :   3.2729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0605
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4926
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 16.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  9.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.6284 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  686.9
      Log Koc:  2.837 

 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 = 1.375 (BCF = 23.71)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.613E+012  hours   (1.505E+011 days)
    Half-Life from Model Lake : 3.941E+013  hours   (1.642E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       1.25e-007       1.35         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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