ChemSpider 2D Image | Ethyl 2-(4-morpholinyl)-5-[(3-nitrobenzoyl)amino]benzoate | C20H21N3O6

Ethyl 2-(4-morpholinyl)-5-[(3-nitrobenzoyl)amino]benzoate

  • Molecular FormulaC20H21N3O6
  • Average mass399.397 Da
  • Monoisotopic mass399.143036 Da
  • ChemSpider ID4090316

More details:

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

2-(4-Morpholinyl)-5-[(3-nitrobenzoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(4-morpholinyl)-5-[(3-nitrobenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-(4-morpholinyl)-5-[(3-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl 2-(morpholin-4-yl)-5-[(3-nitrobenzoyl)amino]benzoate
Ethyl-2-(4-morpholinyl)-5-[(3-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
2-Morpholin-4-yl-5-(3-nitro-benzoylamino)-benzoic acid ethyl ester
765934-50-7 [RN]
ETHYL 2-(MORPHOLIN-4-YL)-5-(3-NITROBENZAMIDO)BENZOATE
ethyl 2-(morpholin-4-yl)-5-{[(3-nitrophenyl)carbonyl]amino}benzoate
ethyl 2-morpholin-4-yl-5-[(3-nitrobenzoyl)amino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04705152 [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: 536.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.4±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 48.35
    ACD/KOC (pH 5.5): 545.76
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.51
    ACD/KOC (pH 7.4): 592.67
    Polar Surface Area: 114 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 297.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-013  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  0.494
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -15.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0841
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9695  (months      )
   Biowin4 (Primary Survey Model) :   3.2998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0904
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3078
 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):  3.59E-008 Pa (2.69E-010 mm Hg)
  Log Koa (Koawin est  ): 19.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.6 
       Octanol/air (Koa) model:  1.31E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.4862 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  428.5
      Log Koc:  2.632 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      73.330  days   
  Kb Half-Life at pH 7:       2.008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.371 (BCF = 235)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.606E+014  hours   (1.086E+013 days)
    Half-Life from Model Lake : 2.843E+015  hours   (1.185E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       1.16e-007       2.53         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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