ChemSpider 2D Image | 3-(3,5-Dichlorophenyl)-N'-[(E)-(2-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide | C17H12Cl2N4O2

3-(3,5-Dichlorophenyl)-N'-[(E)-(2-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC17H12Cl2N4O2
  • Average mass375.209 Da
  • Monoisotopic mass374.033722 Da
  • ChemSpider ID11142142

  • 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)-(2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(3,5-Dichlorophenyl)-N'-[(E)-(2-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(3,5-Dichlorophényl)-N'-[(E)-(2-hydroxyphényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(3,5-Dichlorphenyl)-N'-[(E)-(2-hydroxyphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
(E)-5-(3,5-dichlorophenyl)-N'-(2-hydroxybenzylidene)-1H-pyrazole-3-carbohydrazide
1093403-20-3 [RN]
3-(3,5-dichlorophenyl)-N'-[(E)-(2-hydroxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
5-(3,5-Dichloro-phenyl)-2H-pyrazole-3-carboxylic acid (2-hydroxy-benzylidene)-hydrazide
N-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl][3-(3,5-dichlorophenyl)pyrazol-5-yl]carboxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.688
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 150.79
    ACD/KOC (pH 5.5): 655.10
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 16.91
    ACD/KOC (pH 7.4): 73.47
    Polar Surface Area: 90 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 252.7±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-015  (Modified Grain method)
    Subcooled liquid VP: 2.14E-012 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):  4.825
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.901E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -16.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3199
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0132  (months      )
   Biowin4 (Primary Survey Model) :   3.0154  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2716
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6181
 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):  2.85E-010 Pa (2.14E-012 mm Hg)
  Log Koa (Koawin est  ): 20.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  5.75E+007 
   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 =  63.1940 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.116E+004
      Log Koc:  4.852 

 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 = 2.487 (BCF = 307.3)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.876E+014  hours   (3.282E+013 days)
    Half-Life from Model Lake : 8.592E+015  hours   (3.58E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       5.1e-006        4.06         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement