ChemSpider 2D Image | 3,4-Dimethoxy-N'-{(E)-[5-(4-morpholinyl)-2-furyl]methylene}benzohydrazide | C18H21N3O5

3,4-Dimethoxy-N'-{(E)-[5-(4-morpholinyl)-2-furyl]methylene}benzohydrazide

  • Molecular FormulaC18H21N3O5
  • Average mass359.376 Da
  • Monoisotopic mass359.148132 Da
  • ChemSpider ID4504244
  • Double-bond stereo - Double-bond stereo


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

3,4-Dimethoxy-N'-{(E)-[5-(4-morpholinyl)-2-furyl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
3,4-Dimethoxy-N'-{(E)-[5-(4-morpholinyl)-2-furyl]methylene}benzohydrazide [ACD/IUPAC Name]
3,4-Diméthoxy-N'-{(E)-[5-(4-morpholinyl)-2-furyl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
3,4-Dimethoxy-N'-{(E)-[5-(morpholin-4-yl)-2-furyl]methylene}benzohydrazide
Benzoic acid, 3,4-dimethoxy-, 2-[(1E)-[5-(4-morpholinyl)-2-furanyl]methylene]hydrazide [ACD/Index Name]
3,4-Dimethoxy-benzoic acid (5-morpholin-4-yl-furan-2-ylmethylene)-hydrazide
3,4-dimethoxy-N-[(E)-(5-morpholin-4-ylfuran-2-yl)methylideneamino]benzamide
3,4-dimethoxy-N'-{(E)-[5-(morpholin-4-yl)furan-2-yl]methylidene}benzohydrazide
350478-77-2 [RN]
JTWREOGTSQWISL-XDHOZWIPSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0906/0042566 [DBID]
AG-205/33683049 [DBID]
BIM-0042960.P001 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 94.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.27
    ACD/KOC (pH 5.5): 98.30
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.28
    ACD/KOC (pH 7.4): 98.47
    Polar Surface Area: 86 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 278.5±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) =  1.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  517.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  220.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.11E-011  (Modified Grain method)
        Subcooled liquid VP: 1E-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):  240
           log Kow used: 1.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3842 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.82E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.598E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.59  (KowWin est)
      Log Kaw used:  -14.128  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.718
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2877
       Biowin2 (Non-Linear Model)     :   0.0373
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0253  (months      )
       Biowin4 (Primary Survey Model) :   3.1857  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0611
       Biowin6 (MITI Non-Linear Model):   0.0134
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2233
     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):  1.33E-006 Pa (1E-008 mm Hg)
      Log Koa (Koawin est  ): 15.718
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.25 
           Octanol/air (Koa) model:  1.28E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.988 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 283.9182 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.124 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  401.8
          Log Koc:  2.604 
    
     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 = 0.522 (BCF = 3.325)
           log Kow used: 1.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.098E+012  hours   (2.541E+011 days)
        Half-Life from Model Lake : 6.653E+013  hours   (2.772E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.00  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  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       2.08e-007       0.904        1000       
       Water     32.6            1.44e+003    1000       
       Soil      67.3            2.88e+003    1000       
       Sediment  0.0884          1.3e+004     0          
         Persistence Time: 1.55e+003 hr
    
    
    
    
                        

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