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
More...

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

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




                    

Click to predict properties on the Chemicalize site






Advertisement