ChemSpider 2D Image | MFCD01178935 | C19H16Cl2N4O2

MFCD01178935

  • Molecular FormulaC19H16Cl2N4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259347

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-(4-ethoxyphenyl)-, 2-[(1E)-(2,4-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
MFCD01178935
N'-[(E)-(2,4-Dichlorophenyl)methylene]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,4-Dichlorophényl)méthylène]-3-(4-éthoxyphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2,4-dichlorophenyl)methylidene]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
N'-[(E)-(2,4-Dichlorphenyl)methylen]-3-(4-ethoxyphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
(E)-N'-(2,4-dichlorobenzylidene)-3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
1285546-00-0 [RN]
5-(4-ETHOXY-PH)-2H-PYRAZOLE-3-CARBOXYLIC ACID (2,4-DI-CL-BENZYLIDENE)-HYDRAZIDE
5-(4-Ethoxy-phenyl)-2H-pyrazole-3-carboxylic acid (2,4-dichloro-benzylidene)-hydrazide
More...

    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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-014  (Modified Grain method)
    Subcooled liquid VP: 2.87E-011 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):  0.4435
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.645E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3226
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8367  (months      )
   Biowin4 (Primary Survey Model) :   3.0124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1742
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5744
 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):  3.83E-009 Pa (2.87E-011 mm Hg)
  Log Koa (Koawin est  ): 17.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  784 
       Octanol/air (Koa) model:  1.64E+005 
   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 =  56.4980 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.272 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    :  5.768E+004
      Log Koc:  4.761 

 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 = 2.743 (BCF = 553.7)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+012  hours   (4.536E+010 days)
    Half-Life from Model Lake : 1.188E+013  hours   (4.948E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.000274        4.54         1000       
   Water     7.75            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.14            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement