ChemSpider 2D Image | 1-(2,4-Dichlorobenzyl)-N'-[(E)-(3-nitrophenyl)methylene]-1H-pyrazole-3-carbohydrazide | C18H13Cl2N5O3

1-(2,4-Dichlorobenzyl)-N'-[(E)-(3-nitrophenyl)methylene]-1H-pyrazole-3-carbohydrazide

  • Molecular FormulaC18H13Cl2N5O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266944

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2,4-Dichlorbenzyl)-N'-[(E)-(3-nitrophenyl)methylen]-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
1-(2,4-Dichlorobenzyl)-N'-[(E)-(3-nitrophenyl)methylene]-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
1-(2,4-Dichlorobenzyl)-N'-[(E)-(3-nitrophényl)méthylène]-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxylic acid, 1-[(2,4-dichlorophenyl)methyl]-, 2-[(1E)-(3-nitrophenyl)methylene]hydrazide [ACD/Index Name]
1-(2,4-dichlorobenzyl)-N'-{3-nitrobenzylidene}-1H-pyrazole-3-carbohydrazide
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
351507-10-3 [RN]
ARLMLHAEYBXXRI-UFFVCSGVSA-N
N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]{1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl}carboxamide

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

AK-968/40282202 [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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.2446
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.279E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1214
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6921  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6989
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0156
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (Koawin est  ): 17.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  7.98E+004 
   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 =  42.7710 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.001 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    :  9.155E+004
      Log Koc:  4.962 

 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 = 2.541 (BCF = 347.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.814E+011  hours   (4.089E+010 days)
    Half-Life from Model Lake : 1.071E+013  hours   (4.461E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       2.58e-005       6            1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.85            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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