ChemSpider 2D Image | 4-Oxo-4-[(2E)-2-(3-phenoxybenzylidene)hydrazino]-N-[3-(trifluoromethyl)phenyl]butanamide | C24H20F3N3O3

4-Oxo-4-[(2E)-2-(3-phenoxybenzylidene)hydrazino]-N-[3-(trifluoromethyl)phenyl]butanamide

  • Molecular FormulaC24H20F3N3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267793

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Oxo-4-[(2E)-2-(3-phenoxybenzyliden)hydrazino]-N-[3-(trifluormethyl)phenyl]butanamid [German] [ACD/IUPAC Name]
4-Oxo-4-[(2E)-2-(3-phenoxybenzylidene)hydrazino]-N-[3-(trifluoromethyl)phenyl]butanamide [ACD/IUPAC Name]
4-Oxo-4-[(2E)-2-(3-phénoxybenzylidène)hydrazino]-N-[3-(trifluorométhyl)phényl]butanamide [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[[3-(trifluoromethyl)phenyl]amino]-, 2-[(1E)-(3-phenoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(3-Phenoxy-benzylidene-hydrazinocarbonyl)-N-(3-trifluoromethyl-phenyl)-propionamide
3-{N`-[(1E)-(3-PHENOXYPHENYL)METHYLIDENE]HYDRAZINECARBONYL}-N-[3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
445258-74-2 [RN]
4-oxo-4-[(2E)-2-(3-phenoxybenzylidene)hydrazinyl]-N-[3-(trifluoromethyl)phenyl]butanamide
N-[(3-PHENOXYPHENYL)METHYLIDENEAMINO]-N'-[3-(TRIFLUOROMETHYL)PHENYL]BUTANEDIAMIDE
N'-[(E)-(3-phenoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41026687 [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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-014  (Modified Grain method)
    Subcooled liquid VP: 7.63E-012 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):  0.1447
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.260E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -11.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4805
   Biowin2 (Non-Linear Model)     :   0.0840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5894  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0729
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4911
 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):  1.02E-009 Pa (7.63E-012 mm Hg)
  Log Koa (Koawin est  ): 16.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+003 
       Octanol/air (Koa) model:  3.4E+003 
   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 =  25.8767 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.960 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    :  9.498E+005
      Log Koc:  5.978 

 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 = 2.887 (BCF = 771.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+010  hours   (6.435E+008 days)
    Half-Life from Model Lake : 1.685E+011  hours   (7.02E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0183          9.92         1000       
   Water     3.83            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  8.55            3.89e+004    0          
     Persistence Time: 7.54e+003 hr

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