ChemSpider 2D Image | Methyl 4-[(E)-({[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-isopropyl-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)methyl]benzoate | C17H18N8O4

Methyl 4-[(E)-({[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-isopropyl-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)methyl]benzoate

  • Molecular FormulaC17H18N8O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271351

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-methylethyl)-, 2-[(1E)-[4-(methoxycarbonyl)phenyl]methylene]hydrazide [ACD/Index Name]
4-[(E)-({[1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-isopropyl-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-[(E)-({[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-isopropyl-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(E)-({[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-isopropyl-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)methyl]benzoat [German] [ACD/IUPAC Name]
573949-89-0 [RN]
methyl 4-[(E)-(2-{[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(propan-2-yl)-1H-1,2,3-triazol-4-yl]carbonyl}hydrazinylidene)methyl]benzoate
methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate

    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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-014  (Modified Grain method)
    Subcooled liquid VP: 4.01E-011 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):  208.8
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6415e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.415E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -20.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5530
   Biowin2 (Non-Linear Model)     :   0.5253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2492  (months      )
   Biowin4 (Primary Survey Model) :   3.3250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2724
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0614
 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):  5.35E-009 Pa (4.01E-011 mm Hg)
  Log Koa (Koawin est  ): 21.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  561 
       Octanol/air (Koa) model:  1.91E+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 =  15.5184 E-12 cm3/molecule-sec
      Half-Life =     0.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.271 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    :  5927
      Log Koc:  3.773 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.361 (BCF = 2.294)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+019  hours   (6.466E+017 days)
    Half-Life from Model Lake : 1.693E+020  hours   (7.054E+018 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       2.91e-011       16.5         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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