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, version: 14.00

    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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