ChemSpider 2D Image | N'-{(E)-[4-(Methylsulfanyl)phenyl]methylene}-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide | C17H14F3N3O3S

N'-{(E)-[4-(Methylsulfanyl)phenyl]methylene}-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide

  • Molecular FormulaC17H14F3N3O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5273252

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzeneacetic acid, 2-nitro-4-(trifluoromethyl)-, 2-[(1E)-[4-(methylthio)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(Methylsulfanyl)phenyl]methylen}-2-[2-nitro-4-(trifluormethyl)phenyl]acetohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Methylsulfanyl)phenyl]methylene}-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Méthylsulfanyl)phényl]méthylène}-2-[2-nitro-4-(trifluorométhyl)phényl]acétohydrazide [French] [ACD/IUPAC Name]
292640-91-6 [RN]
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
N`-[(1E)-[4-(METHYLSULFANYL)PHENYL]METHYLIDENE]-2-[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]ACETOHYDRAZIDE
N'-{(E)-[4-(methylsulfanyl)phenyl]methylidene}-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide

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

BAS 01343022 [DBID]

    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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-011  (Modified Grain method)
    Subcooled liquid VP: 7.39E-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):  0.5268
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.568E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -11.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2124
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5636  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6130
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2143
 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):  9.85E-007 Pa (7.39E-009 mm Hg)
  Log Koa (Koawin est  ): 15.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9503 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.594E+005
      Log Koc:  5.934 

 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 = 2.357 (BCF = 227.6)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.985E+009  hours   (2.494E+008 days)
    Half-Life from Model Lake : 6.529E+010  hours   (2.721E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       5.83e-005       13.5         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

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