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ChemSpider 2D Image | N-[(E)-{2-[(4-Fluorobenzyl)oxy]phenyl}methylene]-4-(morpholin-4-yl)aniline | C24H23FN2O2

N-[(E)-{2-[(4-Fluorobenzyl)oxy]phenyl}methylene]-4-(morpholin-4-yl)aniline

  • Molecular FormulaC24H23FN2O2
  • Average mass390.450 Da
  • Monoisotopic mass390.174347 Da
  • ChemSpider ID1070947
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-{2-[(4-Fluorbenzyl)oxy]phenyl}-N-[4-(4-morpholinyl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-{2-[(4-Fluorobenzyl)oxy]phenyl}-N-[4-(4-morpholinyl)phenyl]methanimine [ACD/IUPAC Name]
(E)-1-{2-[(4-Fluorobenzyl)oxy]phényl}-N-[4-(4-morpholinyl)phényl]méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylene]-4-(4-morpholinyl)- [ACD/Index Name]
N-[(E)-{2-[(4-Fluorobenzyl)oxy]phenyl}methylene]-4-(morpholin-4-yl)aniline
(1E)-1-{2-[(4-FLUOROPHENYL)METHOXY]PHENYL}-N-[4-(MORPHOLIN-4-YL)PHENYL]METHANIMINE
(E)-N-(2-((4-fluorobenzyl)oxy)benzylidene)-4-morpholinoaniline
[2-(4-Fluoro-benzyloxy)-benzylidene]-(4-morpholin-4-yl-phenyl)-amine
679421-33-1 [RN]
N-[(E)-{2-[(4-fluorobenzyl)oxy]phenyl}methylidene]-4-(morpholin-4-yl)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01093108 [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: 581.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.7±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 112.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1052.15
    ACD/KOC (pH 5.5): 4921.99
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1164.22
    ACD/KOC (pH 7.4): 5446.27
    Polar Surface Area: 34 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 336.1±7.0 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) =  4.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  487.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.36E-010  (Modified Grain method)
        Subcooled liquid VP: 5.7E-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):  0.1954
           log Kow used: 4.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.35576 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Schiff Bases
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.97E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.935E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.98  (KowWin est)
      Log Kaw used:  -8.612  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.592
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.6690
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6078  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0772  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2082
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9175
     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):  7.6E-006 Pa (5.7E-008 mm Hg)
      Log Koa (Koawin est  ): 13.592
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.395 
           Octanol/air (Koa) model:  9.59 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.934 
           Mackay model           :  0.969 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 272.0775 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.305 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.911E+005
          Log Koc:  5.281 
    
     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 = 3.136 (BCF = 1366)
           log Kow used: 4.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.938E+007  hours   (8.075E+005 days)
        Half-Life from Model Lake : 2.114E+008  hours   (8.809E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.06  percent
        Total biodegradation:        0.67  percent
        Total sludge adsorption:    76.38  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       0.00152         0.943        1000       
       Water     3.23            4.32e+003    1000       
       Soil      81.8            8.64e+003    1000       
       Sediment  15              3.89e+004    0          
         Persistence Time: 8.33e+003 hr
    
    
    
    
                        

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