ChemSpider 2D Image | 4-Morpholinyl{2-[(E)-(3-nitrobenzylidene)amino]phenyl}methanone | C18H17N3O4

4-Morpholinyl{2-[(E)-(3-nitrobenzylidene)amino]phenyl}methanone

  • Molecular FormulaC18H17N3O4
  • Average mass339.345 Da
  • Monoisotopic mass339.121918 Da
  • ChemSpider ID635228

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[2-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)methanimine
4-Morpholinyl{2-[(E)-(3-nitrobenzyliden)amino]phenyl}methanon [German] [ACD/IUPAC Name]
4-Morpholinyl{2-[(E)-(3-nitrobenzylidene)amino]phenyl}methanone [ACD/IUPAC Name]
4-Morpholinyl{2-[(E)-(3-nitrobenzylidène)amino]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, 4-morpholinyl[2-[[(1E)-(3-nitrophenyl)methylene]amino]phenyl]- [ACD/Index Name]
Morpholin-4-yl(2-{[(E)-(3-nitrophenyl)methylene]amino}phenyl)methanone
(1E)-N-[2-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)methanimine
(E)-morpholino(2-((3-nitrobenzylidene)amino)phenyl)methanone
[2-(4-morpholinylcarbonyl)phenyl](3-nitrobenzylidene)amine
[2-(morpholin-4-ylcarbonyl)phenyl][(1E)-(3-nitrophenyl)methylene]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40342100 [DBID]
ZINC00136738 [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: 588.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.4±30.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 92.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.58
    ACD/KOC (pH 5.5): 364.11
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.60
    ACD/KOC (pH 7.4): 364.40
    Polar Surface Area: 88 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 261.4±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-010  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  198.7
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -12.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1437
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2168  (months      )
   Biowin4 (Primary Survey Model) :   3.4454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2220
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4135
 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):  6.29E-006 Pa (4.72E-008 mm Hg)
  Log Koa (Koawin est  ): 14.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  26.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2845 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5473
      Log Koc:  3.738 

 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 = 0.353 (BCF = 2.255)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+011  hours   (8.527E+009 days)
    Half-Life from Model Lake : 2.233E+012  hours   (9.303E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.35e-006       4.33         1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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