ChemSpider 2D Image | N-[2-(4-Fluorophenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline | C18H20FN3O4

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

  • Molecular FormulaC18H20FN3O4
  • Average mass361.367 Da
  • Monoisotopic mass361.143799 Da
  • ChemSpider ID2162009

More details:

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

Benzenamine, N-[2-(4-fluorophenoxy)ethyl]-5-(4-morpholinyl)-2-nitro- [ACD/Index Name]
N-[2-(4-Fluorophenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline [ACD/IUPAC Name]
N-[2-(4-Fluorophénoxy)éthyl]-5-(4-morpholinyl)-2-nitroaniline [French] [ACD/IUPAC Name]
N-[2-(4-fluorophenoxy)ethyl]-5-(morpholin-4-yl)-2-nitroaniline
N-[2-(4-Fluorphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroanilin [German] [ACD/IUPAC Name]
[2-(4-fluorophenoxy)ethyl](5-morpholin-4-yl-2-nitrophenyl)amine
[2-(4-Fluoro-phenoxy)-ethyl]-(5-morpholin-4-yl-2-nitro-phenyl)-amine
347318-49-4 [RN]
N-[2-(4-fluorophenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline

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

A2302/0097057 [DBID]
BIM-0047025.P001 [DBID]
CBMicro_046868 [DBID]
EU-0085882 [DBID]
ZINC04182701 [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: 576.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.6±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1290.43
    ACD/KOC (pH 5.5): 5864.62
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1290.65
    ACD/KOC (pH 7.4): 5865.64
    Polar Surface Area: 80 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 273.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  3.366
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.029E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -10.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1940
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3675  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3437
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9060
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.2285 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.665 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4475
      Log Koc:  3.651 

 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 = 2.182 (BCF = 151.9)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.216E+009  hours   (1.757E+008 days)
    Half-Life from Model Lake : 4.599E+010  hours   (1.916E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       2.83e-006       0.822        1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.926           3.89e+004    0          
     Persistence Time: 7.87e+003 hr

    Click to predict properties on the Chemicalize site


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