ChemSpider 2D Image | 2-(2-Cyanophenoxy)-N'-(5-methyl-2-oxo-2H-indol-3-yl)acetohydrazide | C18H14N4O3

2-(2-Cyanophenoxy)-N'-(5-methyl-2-oxo-2H-indol-3-yl)acetohydrazide

  • Molecular FormulaC18H14N4O3
  • Average mass334.329 Da
  • Monoisotopic mass334.106598 Da
  • ChemSpider ID4537992

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

2-(2-Cyanophenoxy)-N'-(5-methyl-2-oxo-2H-indol-3-yl)acetohydrazide [ACD/IUPAC Name]
2-(2-Cyanophénoxy)-N'-(5-méthyl-2-oxo-2H-indol-3-yl)acétohydrazide [French] [ACD/IUPAC Name]
2-(2-Cyanphenoxy)-N'-(5-methyl-2-oxo-2H-indol-3-yl)acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(2-cyanophenoxy)-, 2-(5-methyl-2-oxo-2H-indol-3-yl)hydrazide [ACD/Index Name]
acetic acid, 2-(2-cyanophenoxy)-, 2-[(3E)-1,2-dihydro-5-methyl-2-oxo-3H-indol-3-ylidene]hydrazide
2-(2-cyanophenoxy)-N'-(5-methyl-2-oxoindol-3-yl)acetohydrazide
2-(2-cyanophenoxy)-N'-[(3E)-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide
2-(2-cyanophenoxy)-N'-[(3E)-5-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]acetohydrazide
2-(2-cyanophenoxy)-N-[(5-methyl-2-oxo(1H-benzo[d]azolin-3-ylidene))azamethyl]acetamide
2-(2-CYANOPHENOXY)-N`-[(3E)-5-METHYL-2-OXO-1H-INDOL-3-YLIDENE]ACETOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0149/0006635 [DBID]
ZINC00058385 [DBID]
ZINC04526350 [DBID]

    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: 1.663
    Molar Refractivity: 91.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.22
    ACD/KOC (pH 5.5): 97.59
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.22
    ACD/KOC (pH 7.4): 97.57
    Polar Surface Area: 104 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 247.9±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) =  2.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  578.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  249.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.6E-013  (Modified Grain method)
        Subcooled liquid VP: 2.64E-010 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):  63.77
           log Kow used: 2.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1837.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.97E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.623E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.13  (KowWin est)
      Log Kaw used:  -11.545  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.675
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0273
       Biowin2 (Non-Linear Model)     :   0.9943
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3198  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3773  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2873
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3582
     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):  3.52E-008 Pa (2.64E-010 mm Hg)
      Log Koa (Koawin est  ): 13.675
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  85.2 
           Octanol/air (Koa) model:  11.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 175.5186 E-12 cm3/molecule-sec
          Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.731 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
          Half-Life =     0.211 Days (at 7E11 mol/cm3)
          Half-Life =      5.056 Hrs
       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    :  5.567E+004
          Log Koc:  4.746 
    
     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 = 0.938 (BCF = 8.669)
           log Kow used: 2.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.536E+010  hours   (6.4E+008 days)
        Half-Life from Model Lake : 1.676E+011  hours   (6.982E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.38  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.29  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       0.00341         1.13         1000       
       Water     21.2            900          1000       
       Soil      78.7            1.8e+003     1000       
       Sediment  0.0964          8.1e+003     0          
         Persistence Time: 1.43e+003 hr
    
    
    
    
                        

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