ChemSpider 2D Image | N'-[(E)-{4-Methoxy-3-[(4-nitrobenzyl)oxy]phenyl}methylene]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide | C23H21N7O5

N'-[(E)-{4-Methoxy-3-[(4-nitrobenzyl)oxy]phenyl}methylene]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

  • Molecular FormulaC23H21N7O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260081

  • Double-bond stereo - Double-bond stereo

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 5,7-dimethyl-, 2-[(1E)-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-{4-Methoxy-3-[(4-nitrobenzyl)oxy]phenyl}methylen]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-{4-Methoxy-3-[(4-nitrobenzyl)oxy]phenyl}methylene]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-{4-Méthoxy-3-[(4-nitrobenzyl)oxy]phényl}méthylène]-5,7-diméthyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide [French] [ACD/IUPAC Name]
329071-54-7 [RN]
N-((1E)-2-{4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl}-1-azavinyl)(5,7-dimethy l(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl))carboxamide
N-((1E)-2-{4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl}-1-azavinyl)(5,7-dimethyl(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl))carboxamide
N-[(E)-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
N'-[(E)-{4-methoxy-3-[(4-nitrobenzyl)oxy]phenyl}methylidene]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

    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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-016  (Modified Grain method)
    Subcooled liquid VP: 3.48E-013 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):  1.223
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -19.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.3542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7129  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4159
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5828
 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):  4.64E-011 Pa (3.48E-013 mm Hg)
  Log Koa (Koawin est  ): 22.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E+004 
       Octanol/air (Koa) model:  1.22E+010 
   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 =  60.9589 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 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    :  3.099E+005
      Log Koc:  5.491 

 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 = 1.585 (BCF = 38.45)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.781E+018  hours   (1.159E+017 days)
    Half-Life from Model Lake : 3.034E+019  hours   (1.264E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       5.69e-009       4.21         1000       
   Water     7.05            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.184           3.89e+004    0          
     Persistence Time: 6.4e+003 hr

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