ChemSpider 2D Image | 4-Cyano-N'-[(E)-(1-ethyl-1H-indol-3-yl)methylene]-2-fluorobenzohydrazide | C19H15FN4O

4-Cyano-N'-[(E)-(1-ethyl-1H-indol-3-yl)methylene]-2-fluorobenzohydrazide

  • Molecular FormulaC19H15FN4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267857

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Cyan-N'-[(E)-(1-ethyl-1H-indol-3-yl)methylen]-2-fluorbenzohydrazid [German] [ACD/IUPAC Name]
4-Cyano-N'-[(E)-(1-ethyl-1H-indol-3-yl)methylene]-2-fluorobenzohydrazide [ACD/IUPAC Name]
4-Cyano-N'-[(E)-(1-éthyl-1H-indol-3-yl)méthylène]-2-fluorobenzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-cyano-2-fluoro-, 2-[(1E)-(1-ethyl-1H-indol-3-yl)methylene]hydrazide [ACD/Index Name]
445405-86-7 [RN]
4-Cyano-2-fluoro-benzoic acid (1-ethyl-1H-indol-3-ylmethylene)-hydrazide
4-cyano-N'-[(E)-(1-ethyl-1H-indol-3-yl)methylidene]-2-fluorobenzohydrazide
4-cyano-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-2-fluorobenzamide
4-CYANO-N`-[(1E)-(1-ETHYL-1H-INDOL-3-YL)METHYLIDENE]-2-FLUOROBENZOHYDRAZIDE
4-CYANO-N`-[(1E)-(1-ETHYLINDOL-3-YL)METHYLIDENE]-2-FLUOROBENZOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/15551156 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-011  (Modified Grain method)
    Subcooled liquid VP: 3.37E-009 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):  14.12
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.699E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -11.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0854
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9710  (months      )
   Biowin4 (Primary Survey Model) :   3.3136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0877
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  4.49E-007 Pa (3.37E-009 mm Hg)
  Log Koa (Koawin est  ): 14.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68 
       Octanol/air (Koa) model:  186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8327 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.423E+005
      Log Koc:  5.153 

 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 = 1.528 (BCF = 33.73)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.265E+010  hours   (1.777E+009 days)
    Half-Life from Model Lake : 4.653E+011  hours   (1.939E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       5.2e-005        1.23         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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