ChemSpider 2D Image | Ethyl 2-(4-morpholinyl)-5-{[3-nitro-4-(1-pyrrolidinyl)benzoyl]amino}benzoate | C24H28N4O6

Ethyl 2-(4-morpholinyl)-5-{[3-nitro-4-(1-pyrrolidinyl)benzoyl]amino}benzoate

  • Molecular FormulaC24H28N4O6
  • Average mass468.502 Da
  • Monoisotopic mass468.200897 Da
  • ChemSpider ID12803926

More details:

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

2-(4-Morpholinyl)-5-{[3-nitro-4-(1-pyrrolidinyl)benzoyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(4-morpholinyl)-5-[[3-nitro-4-(1-pyrrolidinyl)benzoyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-(4-morpholinyl)-5-{[3-nitro-4-(1-pyrrolidinyl)benzoyl]amino}benzoate [ACD/IUPAC Name]
Ethyl 2-(morpholin-4-yl)-5-{[3-nitro-4-(pyrrolidin-1-yl)benzoyl]amino}benzoate
Ethyl-2-(4-morpholinyl)-5-{[3-nitro-4-(1-pyrrolidinyl)benzoyl]amino}benzoat [German] [ACD/IUPAC Name]
2-Morpholin-4-yl-5-(3-nitro-4-pyrrolidin-1-yl-benzoylamino)-benzoic acid ethyl ester
767348-59-4 [RN]
ethyl 2-(morpholin-4-yl)-5-({[3-nitro-4-(pyrrolidin-1-yl)phenyl]carbonyl}amino)benzoate
ETHYL 2-(MORPHOLIN-4-YL)-5-[3-NITRO-4-(PYRROLIDIN-1-YL)BENZAMIDO]BENZOATE
ethyl 2-morpholin-4-yl-5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.9±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 125.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.39
    ACD/KOC (pH 5.5): 1416.99
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.95
    ACD/KOC (pH 7.4): 1437.28
    Polar Surface Area: 117 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 352.4±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-015  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  0.0232
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -16.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1541
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3102
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7672
 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):  6.15E-010 Pa (4.61E-012 mm Hg)
  Log Koa (Koawin est  ): 21.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E+003 
       Octanol/air (Koa) model:  5.45E+008 
   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 = 133.4453 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 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    :  5057
      Log Koc:  3.704 

 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 = 3.177 (BCF = 1505)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+015  hours   (4.364E+013 days)
    Half-Life from Model Lake : 1.143E+016  hours   (4.761E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       6.67e-007       1.92         1000       
   Water     2.83            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 9.57e+003 hr

    Click to predict properties on the Chemicalize site


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