ChemSpider 2D Image | 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-N'-isobutyl-4-methyl-1H-pyrazole-3-carbohydrazide | C21H21Cl3N4O

5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-N'-isobutyl-4-methyl-1H-pyrazole-3-carbohydrazide

  • Molecular FormulaC21H21Cl3N4O
  • Average mass451.777 Da
  • Monoisotopic mass450.078094 Da
  • ChemSpider ID9936867

More details:






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

1H-Pyrazole-3-carboxylic acid, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-, 2-(2-methylpropyl)hydrazide [ACD/Index Name]
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N'-(2-methylpropyl)-1H-pyrazole-3-carbohydrazide
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-N'-isobutyl-4-methyl-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-(4-Chlorophényl)-1-(2,4-dichlorophényl)-N'-isobutyl-4-méthyl-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-1-(2,4-dichlorphenyl)-N'-isobutyl-4-methyl-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid N'-isobutyl-hydrazide
CHEMBL327587

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 565.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.0±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 118.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10432.52
ACD/KOC (pH 5.5): 26178.48
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10432.07
ACD/KOC (pH 7.4): 26177.36
Polar Surface Area: 59 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 332.5±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-013  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  0.005874
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -15.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0399
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5061  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6314  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8878
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7095
 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):  5.83E-009 Pa (4.37E-011 mm Hg)
  Log Koa (Koawin est  ): 22.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  515 
       Octanol/air (Koa) model:  3.08E+009 
   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 = 119.7191 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 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    :  4.549E+005
      Log Koc:  5.658 

 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 = 4.163 (BCF = 1.454e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+014  hours   (1.271E+013 days)
    Half-Life from Model Lake : 3.327E+015  hours   (1.386E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       1.48e-007       2.14         1000       
   Water     0.909           4.32e+003    1000       
   Soil      56.9            8.64e+003    1000       
   Sediment  42.2            3.89e+004    0          
     Persistence Time: 1.39e+004 hr




                    

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