ChemSpider 2D Image | 3-Bromo-4-ethoxy-N-[5-methoxy-2-(4-morpholinyl)phenyl]benzamide | C20H23BrN2O4

3-Bromo-4-ethoxy-N-[5-methoxy-2-(4-morpholinyl)phenyl]benzamide

  • Molecular FormulaC20H23BrN2O4
  • Average mass435.312 Da
  • Monoisotopic mass434.084106 Da
  • ChemSpider ID17531052

More details:

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

3-Brom-4-ethoxy-N-[5-methoxy-2-(4-morpholinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Bromo-4-ethoxy-N-[5-methoxy-2-(4-morpholinyl)phenyl]benzamide [ACD/IUPAC Name]
3-Bromo-4-éthoxy-N-[5-méthoxy-2-(4-morpholinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-4-ethoxy-N-[5-methoxy-2-(4-morpholinyl)phenyl]- [ACD/Index Name]
3-bromo-4-ethoxy-N-(5-methoxy-2-morpholin-4-ylphenyl)benzamide
3-Bromo-4-ethoxy-N-(5-methoxy-2-morpholin-4-yl-phenyl)-benzamide
3-bromo-4-ethoxy-N-[5-methoxy-2-(morpholin-4-yl)phenyl]benzamide
898113-70-7 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 519.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 268.0±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 59.30
    ACD/KOC (pH 5.5): 372.61
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 383.46
    ACD/KOC (pH 7.4): 2409.56
    Polar Surface Area: 60 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 312.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-009 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):  0.3671
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -13.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3513
   Biowin2 (Non-Linear Model)     :   0.0351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1960
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8937
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 18.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  5.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.8220 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.326 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    :  664.3
      Log Koc:  2.822 

 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 = 2.637 (BCF = 433.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.966E+012  hours   (2.069E+011 days)
    Half-Life from Model Lake : 5.417E+013  hours   (2.257E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       4.15e-007       0.911        1000       
   Water     3.74            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.75            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

    Click to predict properties on the Chemicalize site


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