ChemSpider 2D Image | N'-[(E)-(2,4-Dimethoxy-5-nitrophenyl)methylene]-2-[3-(trifluoromethyl)phenyl]acetohydrazide | C18H16F3N3O5

N'-[(E)-(2,4-Dimethoxy-5-nitrophenyl)methylene]-2-[3-(trifluoromethyl)phenyl]acetohydrazide

  • Molecular FormulaC18H16F3N3O5
  • Average mass411.332 Da
  • Monoisotopic mass411.104218 Da
  • ChemSpider ID7906903

  • 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)-(2,4-dimethoxy-5-nitrophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2,4-Dimethoxy-5-nitrophenyl)methylen]-2-[3-(trifluormethyl)phenyl]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2,4-Dimethoxy-5-nitrophenyl)methylene]-2-[3-(trifluoromethyl)phenyl]acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,4-Diméthoxy-5-nitrophényl)méthylène]-2-[3-(trifluorométhyl)phényl]acétohydrazide [French] [ACD/IUPAC Name]
(3-Trifluoromethyl-phenyl)-acetic acid (2,4-dimethoxy-5-nitro-benzylidene)-hydrazide
509084-64-4 [RN]
N'-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]acetohydrazide
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.544
    Molar Refractivity: 95.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 483.05
    ACD/KOC (pH 5.5): 2902.71
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 483.04
    ACD/KOC (pH 7.4): 2902.68
    Polar Surface Area: 106 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 302.6±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-011  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  1.023
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.487E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0447
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4165  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2719
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1576
 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):  8.53E-007 Pa (6.4E-009 mm Hg)
  Log Koa (Koawin est  ): 15.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52 
       Octanol/air (Koa) model:  869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7010 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.42E+005
      Log Koc:  5.152 

 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 = 2.019 (BCF = 104.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.075E+010  hours   (2.114E+009 days)
    Half-Life from Model Lake : 5.536E+011  hours   (2.307E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       8.63e-006       6.31         1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

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