ChemSpider 2D Image | 2-{[4-(Dimethylamino)phenyl]amino}-2-oxoethyl 4-(4-morpholinyl)-3-nitrobenzoate | C21H24N4O6

2-{[4-(Dimethylamino)phenyl]amino}-2-oxoethyl 4-(4-morpholinyl)-3-nitrobenzoate

  • Molecular FormulaC21H24N4O6
  • Average mass428.439 Da
  • Monoisotopic mass428.169586 Da
  • ChemSpider ID2745119

More details:

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

2-{[4-(Dimethylamino)phenyl]amino}-2-oxoethyl 4-(4-morpholinyl)-3-nitrobenzoate [ACD/IUPAC Name]
2-{[4-(Dimethylamino)phenyl]amino}-2-oxoethyl-4-(4-morpholinyl)-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-(4-Morpholinyl)-3-nitrobenzoate de 2-{[4-(diméthylamino)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-morpholinyl)-3-nitro-, 2-[[4-(dimethylamino)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.3±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 29.75
ACD/KOC (pH 5.5): 306.72
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.02
ACD/KOC (pH 7.4): 732.18
Polar Surface Area: 117 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 317.9±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.83E-011 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):  3.527
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.957E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -15.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1350
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6505  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2612
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4622
 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):  9.11E-009 Pa (6.83E-011 mm Hg)
  Log Koa (Koawin est  ): 18.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  329 
       Octanol/air (Koa) model:  1.17E+006 
   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 = 277.8544 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.716 Min
   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    :  1688
      Log Koc:  3.227 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.562E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.310  days   
  Kb Half-Life at pH 7:     313.099  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.438 (BCF = 27.42)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.935E+014  hours   (1.639E+013 days)
    Half-Life from Model Lake : 4.292E+015  hours   (1.789E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.68e-007       0.924        1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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