ChemSpider 2D Image | 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N'-[(1E)-1-(4-isobutylphenyl)ethylidene]-1H-1,2,3-triazole-4-carbohydrazide | C25H28N8O3


  • Molecular FormulaC25H28N8O3
  • Average mass488.542 Da
  • Monoisotopic mass488.228424 Da
  • ChemSpider ID7912076
  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N'-[(1E)-1-(4-isobutylphenyl)ethyliden]-1H-1,2,3-triazol-4-carbohydrazid [German] [ACD/IUPAC Name]
1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N'-[(1E)-1-(4-isobutylphenyl)ethylidene]-1H-1,2,3-triazole-4-carbohydrazide [ACD/IUPAC Name]
1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(4-éthoxyphényl)-N'-[(1E)-1-(4-isobutylphényl)éthylidène]-1H-1,2,3-triazole-4-carbohydrazide [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-, 2-[(1E)-1-[4-(2-methylpropyl)phenyl]ethylidene]hydrazide [ACD/Index Name]
586991-90-4 [RN]

    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: 1.664
    Molar Refractivity: 134.7±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.77
    ACD/KOC (pH 5.5): 965.41
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.72
    ACD/KOC (pH 7.4): 964.97
    Polar Surface Area: 146 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 363.1±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) =  5.53
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  714.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  312.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.06E-017  (Modified Grain method)
        Subcooled liquid VP: 6.9E-014 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):  0.01613
           log Kow used: 5.53 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.39 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.24E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.618E-015 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.53  (KowWin est)
      Log Kaw used:  -20.295  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  25.825
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4678
       Biowin2 (Non-Linear Model)     :   0.0470
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8516  (months      )
       Biowin4 (Primary Survey Model) :   3.0431  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6933
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6071
     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):  9.2E-012 Pa (6.9E-014 mm Hg)
      Log Koa (Koawin est  ): 25.825
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.26E+005 
           Octanol/air (Koa) model:  1.64E+013 
       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 =  40.9852 E-12 cm3/molecule-sec
          Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.132 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    :  1.874E+006
          Log Koc:  6.273 
     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 = 3.556 (BCF = 3599)
           log Kow used: 5.53 (estimated)
     Volatilization from Water:
        Henry LC:  1.24E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.044E+019  hours   (4.348E+017 days)
        Half-Life from Model Lake : 1.139E+020  hours   (4.744E+018 days)
     Removal In Wastewater Treatment:
        Total removal:              88.65  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    87.90  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       1.23e-008       6.26         1000       
       Water     3.93            1.44e+003    1000       
       Soil      60.4            2.88e+003    1000       
       Sediment  35.6            1.3e+004     0          
         Persistence Time: 4.35e+003 hr

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