ChemSpider 2D Image | 2-(4-Chlorophenyl)-N'-[(Z)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]acetohydrazide | C16H19ClN4O

2-(4-Chlorophenyl)-N'-[(Z)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]acetohydrazide

  • Molecular FormulaC16H19ClN4O
  • Average mass318.801 Da
  • Monoisotopic mass318.124725 Da
  • ChemSpider ID4550068

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(4-Chlorophenyl)-N'-[(Z)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(4-Chlorophényl)-N'-[(Z)-(1-éthyl-3,5-diméthyl-1H-pyrazol-4-yl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N'-[(Z)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-chloro-, 2-[(1Z)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazide [ACD/Index Name]
(4-Chloro-phenyl)-acetic acid (1-ethyl-3,5-dimethyl-1H-pyrazol-4-ylmethylene)-hydrazide
2-(4-CHLOROPHENYL)-N-[(1-ETHYL-3,5-DIMETHYLPYRAZOL-4-YL)METHYLIDENEAMINO]ACETAMIDE
2-(4-chlorophenyl)-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide
2-(4-chlorophenyl)-N'-[(Z)-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]acetohydrazide
2-(4-chlorophenyl)-N-[(Z)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]acetamide
388119-29-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41026642 [DBID]
MLS000698216 [DBID]
SMR000227962 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.596
    Molar Refractivity: 89.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 481.57
    ACD/KOC (pH 5.5): 2896.32
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 481.59
    ACD/KOC (pH 7.4): 2896.42
    Polar Surface Area: 59 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 262.1±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 8.9E-008 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):  11.16
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.398E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -9.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5774
   Biowin2 (Non-Linear Model)     :   0.1415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0635  (months      )
   Biowin4 (Primary Survey Model) :   3.0168  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1300
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8337
 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):  1.19E-005 Pa (8.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  4.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1849 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.717E+004
      Log Koc:  4.434 

 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 = 1.943 (BCF = 87.61)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.066E+008  hours   (1.277E+007 days)
    Half-Life from Model Lake : 3.344E+009  hours   (1.393E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000236        5.44         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.674           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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