ChemSpider 2D Image | N-[2-(4-Ethylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline | C20H25N3O4

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

  • Molecular FormulaC20H25N3O4
  • Average mass371.430 Da
  • Monoisotopic mass371.184509 Da
  • ChemSpider ID2124110

More details:

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

Benzenamine, N-[2-(4-ethylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitro- [ACD/Index Name]
N-[2-(4-Ethylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroanilin [German] [ACD/IUPAC Name]
N-[2-(4-Ethylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline [ACD/IUPAC Name]
N-[2-(4-Éthylphénoxy)éthyl]-5-(4-morpholinyl)-2-nitroaniline [French] [ACD/IUPAC Name]
[2-(4-ethylphenoxy)ethyl](5-morpholin-4-yl-2-nitrophenyl)amine
[2-(4-Ethyl-phenoxy)-ethyl]-(5-morpholin-4-yl-2-nitro-phenyl)-amine
306746-49-6 [RN]
4-{3-{[2-(4-ethylphenoxy)ethyl]amino}-4-nitrophenyl}morpholine
AC1ME45A
AGN-PC-0KM2AE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0812/0038038 [DBID]
AG-205/34689009 [DBID]
EU-0017573 [DBID]
ZINC04119165 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 590.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.6±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2736.02
    ACD/KOC (pH 5.5): 10043.35
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2736.18
    ACD/KOC (pH 7.4): 10043.90
    Polar Surface Area: 80 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 301.8±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-010  (Modified Grain method)
    Subcooled liquid VP: 4.99E-008 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):  0.5625
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.996E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -10.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3341
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6774  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4463
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1073
 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):  6.65E-006 Pa (4.99E-008 mm Hg)
  Log Koa (Koawin est  ): 15.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  690 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.3298 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.578 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8647
      Log Koc:  3.937 

 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 = 2.827 (BCF = 671.3)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.409E+009  hours   (1.42E+008 days)
    Half-Life from Model Lake : 3.719E+010  hours   (1.55E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       1.32e-005       0.819        1000       
   Water     3.49            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.44            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

    Click to predict properties on the Chemicalize site


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