ChemSpider 2D Image | 3,4,5-Trimethoxy-N-[2-(4-methylphenyl)-2-(4-morpholinyl)ethyl]benzamide | C23H30N2O5

3,4,5-Trimethoxy-N-[2-(4-methylphenyl)-2-(4-morpholinyl)ethyl]benzamide

  • Molecular FormulaC23H30N2O5
  • Average mass414.495 Da
  • Monoisotopic mass414.215485 Da
  • ChemSpider ID18459710

More details:

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

3,4,5-Trimethoxy-N-[2-(4-methylphenyl)-2-(4-morpholinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[2-(4-methylphenyl)-2-(4-morpholinyl)ethyl]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-[2-(4-méthylphényl)-2-(4-morpholinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[2-(4-methylphenyl)-2-(morpholin-4-yl)ethyl]benzamide
Benzamide, 3,4,5-trimethoxy-N-[2-(4-methylphenyl)-2-(4-morpholinyl)ethyl]- [ACD/Index Name]
3,4,5-trimethoxy-N-(2-morpholino-2-(p-tolyl)ethyl)benzamide
3,4,5-trimethoxy-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
898601-56-4 [RN]
AB01282142-01
AGN-PC-016GK2
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.4±30.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 115.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 7.28
    ACD/KOC (pH 5.5): 98.49
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 26.86
    ACD/KOC (pH 7.4): 363.26
    Polar Surface Area: 69 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 357.1±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-012  (Modified Grain method)
    Subcooled liquid VP: 7.81E-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):  32.45
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.068E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -16.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.8151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7163  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3185
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1339
 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):  1.04E-007 Pa (7.81E-010 mm Hg)
  Log Koa (Koawin est  ): 18.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.8 
       Octanol/air (Koa) model:  2.41E+006 
   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 = 268.4400 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.688 Min
   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    :  1.322E+004
      Log Koc:  4.121 

 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 = 0.999 (BCF = 9.986)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.951E+015  hours   (1.229E+014 days)
    Half-Life from Model Lake : 3.219E+016  hours   (1.341E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       2.77e-009       0.956        1000       
   Water     18              4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  0.0976          3.89e+004    0          
     Persistence Time: 3.64e+003 hr

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