ChemSpider 2D Image | 3-(3,5-Dichlorophenyl)-N'-[(E)-phenylmethylene]-1H-pyrazole-5-carbohydrazide | C17H12Cl2N4O

3-(3,5-Dichlorophenyl)-N'-[(E)-phenylmethylene]-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC17H12Cl2N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269577

  • 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-(3,5-dichlorophenyl)-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
3-(3,5-Dichlorophenyl)-N'-[(E)-phenylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(3,5-Dichlorophényl)-N'-[(E)-phénylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(3,5-Dichlorphenyl)-N'-[(E)-phenylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
1027611-17-1 [RN]
3-(3,5-dichlorophenyl)-N'-[(E)-phenylmethylidene]-1H-pyrazole-5-carbohydrazide
5-(3,5-Dichloro-phenyl)-2H-pyrazole-3-carboxylic acid benzylidene-hydrazide
N-((1E)-2-phenyl-1-azavinyl)[3-(3,5-dichlorophenyl)pyrazol-5-yl]carboxamide
N-[(E)-benzylideneamino]-3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxamide

    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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-013  (Modified Grain method)
    Subcooled liquid VP: 2.38E-010 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):  2.546
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3398
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0142  (months      )
   Biowin4 (Primary Survey Model) :   3.0037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2800
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5761
 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):  3.17E-008 Pa (2.38E-010 mm Hg)
  Log Koa (Koawin est  ): 16.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.5 
       Octanol/air (Koa) model:  3.46E+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 =  27.5748 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.655 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    :  4.304E+004
      Log Koc:  4.634 

 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 = 2.303 (BCF = 200.8)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.041E+010  hours   (3.35E+009 days)
    Half-Life from Model Lake : 8.772E+011  hours   (3.655E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000407        9.31         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement