ChemSpider 2D Image | N'-[(E)-1H-Indol-3-ylmethylene]-2-[3-(trifluoromethyl)phenyl]acetohydrazide | C18H14F3N3O

N'-[(E)-1H-Indol-3-ylmethylene]-2-[3-(trifluoromethyl)phenyl]acetohydrazide

  • Molecular FormulaC18H14F3N3O
  • Average mass345.319 Da
  • Monoisotopic mass345.108887 Da
  • ChemSpider ID13016298

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzeneacetic acid, 3-(trifluoromethyl)-, 2-[(1E)-1H-indol-3-ylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-1H-Indol-3-ylmethylen]-2-[3-(trifluormethyl)phenyl]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-1H-Indol-3-ylmethylene]-2-[3-(trifluoromethyl)phenyl]acetohydrazide [ACD/IUPAC Name]
N'-[(E)-1H-Indol-3-ylméthylène]-2-[3-(trifluorométhyl)phényl]acétohydrazide [French] [ACD/IUPAC Name]
(3-Trifluoromethyl-phenyl)-acetic acid (1H-indol-3-ylmethylene)-hydrazide
(E)-N'-((1H-indol-3-yl)methylene)-2-(3-(trifluoromethyl)phenyl)acetohydrazide
359422-37-0 [RN]
N-((1E)-2-indol-3-yl-1-azavinyl)-2-[3-(trifluoromethyl)phenyl]acetamide
N'-(1H-indol-3-ylmethylene)-2-[3-(trifluoromethyl)phenyl]acetohydrazide [ACD/IUPAC Name]
N'-[(E)-1H-indol-3-ylmethylidene]-2-[3-(trifluoromethyl)phenyl]acetohydrazide
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    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: 1.586
    Molar Refractivity: 88.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 493.19
    ACD/KOC (pH 5.5): 2946.17
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 493.22
    ACD/KOC (pH 7.4): 2946.32
    Polar Surface Area: 57 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 262.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-008 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):  5.423
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -10.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1174
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8482  (months      )
   Biowin4 (Primary Survey Model) :   3.0066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2546
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1115
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  87.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3737 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.434E+006
      Log Koc:  6.156 

 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 = 2.082 (BCF = 120.9)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.9E+009  hours   (1.625E+008 days)
    Half-Life from Model Lake : 4.254E+010  hours   (1.773E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       8.13e-005       1.26         1000       
   Water     9.02            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.03            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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