ChemSpider 2D Image | Methyl 2-(4-morpholinyl)-5-{[4-(4-morpholinyl)-3-nitrobenzoyl]amino}benzoate | C23H26N4O7

Methyl 2-(4-morpholinyl)-5-{[4-(4-morpholinyl)-3-nitrobenzoyl]amino}benzoate

  • Molecular FormulaC23H26N4O7
  • Average mass470.475 Da
  • Monoisotopic mass470.180145 Da
  • ChemSpider ID17519136

More details:

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

2-(4-Morpholinyl)-5-{[4-(4-morpholinyl)-3-nitrobenzoyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(4-morpholinyl)-5-[[4-(4-morpholinyl)-3-nitrobenzoyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-(4-morpholinyl)-5-{[4-(4-morpholinyl)-3-nitrobenzoyl]amino}benzoate [ACD/IUPAC Name]
Methyl 2-(morpholin-4-yl)-5-{[4-(morpholin-4-yl)-3-nitrobenzoyl]amino}benzoate
Methyl-2-(4-morpholinyl)-5-{[4-(4-morpholinyl)-3-nitrobenzoyl]amino}benzoat [German] [ACD/IUPAC Name]
2-Morpholin-4-yl-5-(4-morpholin-4-yl-3-nitro-benzoylamino)-benzoic acid methyl ester
767348-11-8 [RN]
methyl 2-(morpholin-4-yl)-5-({[4-(morpholin-4-yl)-3-nitrophenyl]carbonyl}amino)benzoate
METHYL 2-(MORPHOLIN-4-YL)-5-[4-(MORPHOLIN-4-YL)-3-NITROBENZAMIDO]BENZOATE
methyl 2-morpholin-4-yl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 636.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.8±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 122.8±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 48.55
    ACD/KOC (pH 5.5): 549.83
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.91
    ACD/KOC (pH 7.4): 587.89
    Polar Surface Area: 126 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 344.7±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-015  (Modified Grain method)
    Subcooled liquid VP: 3.57E-012 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):  0.7006
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.445E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -18.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5024
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5489  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8995  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3640
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0505
 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):  4.76E-010 Pa (3.57E-012 mm Hg)
  Log Koa (Koawin est  ): 21.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E+003 
       Octanol/air (Koa) model:  1.45E+009 
   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 = 191.1836 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 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    :  275.2
      Log Koc:  2.440 

 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 = 1.832 (BCF = 67.88)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+017  hours   (6.565E+015 days)
    Half-Life from Model Lake : 1.719E+018  hours   (7.162E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       7.71e-009       1.34         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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