ChemSpider 2D Image | N'-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanehydrazide | C21H22N6O5

N'-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanehydrazide

  • Molecular FormulaC21H22N6O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259755
  • Double-bond stereo - Double-bond stereo


More details:






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

N'-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylen}-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanhydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}-3-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]propanehydrazide (non-preferred name)
N'-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanehydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Benzyloxy)-3-méthoxyphényl]méthylène}-3-[(3,5-dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)amino]propanehydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanehydrazide (non-preferred name)
3-(3,5-Dihydroxy-[1,2,4]triazin-6-ylamino)-propionic acid (4-benzyloxy-3-methoxy-benzylidene)-hydrazide
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]propanamide
307508-98-1 [RN]
N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H- 1,2,4-triazin-6-yl))amino]propanamide
N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino]propanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  0.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  803.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.13E-020  (Modified Grain method)
        Subcooled liquid VP: 2.63E-016 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):  49.71
           log Kow used: 0.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  45.22 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.31E-024  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.954E-022 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.28  (KowWin est)
      Log Kaw used:  -21.663  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.943
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9307
       Biowin2 (Non-Linear Model)     :   0.9560
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1360  (months      )
       Biowin4 (Primary Survey Model) :   3.3743  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1022
       Biowin6 (MITI Non-Linear Model):   0.0040
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6450
     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):  3.51E-014 Pa (2.63E-016 mm Hg)
      Log Koa (Koawin est  ): 21.943
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.56E+007 
           Octanol/air (Koa) model:  2.15E+009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 162.6805 E-12 cm3/molecule-sec
          Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.789 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.46E+004
          Log Koc:  4.810 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.31E-024 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.309E+020  hours   (9.62E+018 days)
        Half-Life from Model Lake : 2.519E+021  hours   (1.049E+020 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       6.52e-007       1.58         1000       
       Water     48.1            1.44e+003    1000       
       Soil      51.8            2.88e+003    1000       
       Sediment  0.0953          1.3e+004     0          
         Persistence Time: 1.19e+003 hr
    
    
    
    
                        

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