ChemSpider 2D Image | 5-(4-Morpholinyl)-N-[2-(4-morpholinyl)ethyl]-2-nitroaniline | C16H24N4O4

5-(4-Morpholinyl)-N-[2-(4-morpholinyl)ethyl]-2-nitroaniline

  • Molecular FormulaC16H24N4O4
  • Average mass336.386 Da
  • Monoisotopic mass336.179749 Da
  • ChemSpider ID2190762

More details:

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

4-Morpholineethanamine, N-[5-(4-morpholinyl)-2-nitrophenyl]- [ACD/Index Name]
5-(4-Morpholinyl)-N-[2-(4-morpholinyl)ethyl]-2-nitroanilin [German] [ACD/IUPAC Name]
5-(4-Morpholinyl)-N-[2-(4-morpholinyl)ethyl]-2-nitroaniline [ACD/IUPAC Name]
5-(4-Morpholinyl)-N-[2-(4-morpholinyl)éthyl]-2-nitroaniline [French] [ACD/IUPAC Name]
(2-morpholin-4-ylethyl)(5-morpholin-4-yl-2-nitrophenyl)amine
(2-Morpholin-4-yl-ethyl)-(5-morpholin-4-yl-2-nitro-phenyl)-amine
433242-03-6 [RN]
5-(morpholin-4-yl)-N-[2-(morpholin-4-yl)ethyl]-2-nitroaniline
5-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-2-nitroaniline

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

A3048/0128688 [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: 561.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.4±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.34
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 17.28
    ACD/KOC (pH 7.4): 246.85
    Polar Surface Area: 83 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 265.1±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-009  (Modified Grain method)
    Subcooled liquid VP: 4.01E-007 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):  8424
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.836E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -14.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0566
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6243  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5502  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5193
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5144
 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):  5.35E-005 Pa (4.01E-007 mm Hg)
  Log Koa (Koawin est  ): 15.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.67 
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 437.0061 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.622 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152
      Log Koc:  2.182 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.162 (BCF = 1.453)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.067E+012  hours   (2.528E+011 days)
    Half-Life from Model Lake : 6.618E+013  hours   (2.758E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.26e-009       0.588        1000       
   Water     45.4            4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement