ChemSpider 2D Image | Methyl 5-[(3,5-dimethoxybenzoyl)amino]-2-(4-morpholinyl)benzoate | C21H24N2O6

Methyl 5-[(3,5-dimethoxybenzoyl)amino]-2-(4-morpholinyl)benzoate

  • Molecular FormulaC21H24N2O6
  • Average mass400.425 Da
  • Monoisotopic mass400.163422 Da
  • ChemSpider ID2269034

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

5-(3,5-Dimethoxy-benzoylamino)-2-morpholin-4-yl-benzoic acid methyl ester
5-[(3,5-Diméthoxybenzoyl)amino]-2-(4-morpholinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(3,5-dimethoxybenzoyl)amino]-2-(4-morpholinyl)-, methyl ester [ACD/Index Name]
Methyl 5-[(3,5-dimethoxybenzoyl)amino]-2-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Methyl 5-[(3,5-dimethoxybenzoyl)amino]-2-(morpholin-4-yl)benzoate
Methyl-5-[(3,5-dimethoxybenzoyl)amino]-2-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
766528-28-3 [RN]
AC1MH6VC
AGN-PC-0KNN7S
AKOS000466014
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12719925 [DBID]
ZINC04414035 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 274.0±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 107.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.29
    ACD/KOC (pH 5.5): 323.93
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.17
    ACD/KOC (pH 7.4): 350.15
    Polar Surface Area: 86 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 317.5±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-012  (Modified Grain method)
    Subcooled liquid VP: 8.85E-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):  1.595
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -15.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6524
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0206  (months      )
   Biowin4 (Primary Survey Model) :   3.5609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4278
   Biowin6 (MITI Non-Linear Model):   0.0929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8274
 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):  1.18E-007 Pa (8.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.4 
       Octanol/air (Koa) model:  1.38E+007 
   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 = 201.2899 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   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    :  102.1
      Log Koc:  2.009 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.158E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.260  days   
  Kb Half-Life at pH 7:       1.896  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.258 (BCF = 181.1)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+014  hours   (1.627E+013 days)
    Half-Life from Model Lake :  4.26E+015  hours   (1.775E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       2.27e-008       1.28         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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