ChemSpider 2D Image | MFCD02050221 | C19H14ClN5O

MFCD02050221

  • Molecular FormulaC19H14ClN5O
  • Average mass363.800 Da
  • Monoisotopic mass363.088684 Da
  • ChemSpider ID11136954

  • 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-(2-chlorophenyl)-, 2-[(1E)-1H-indol-3-ylmethylene]hydrazide [ACD/Index Name]
3-(2-Chlorophenyl)-N'-[(E)-1H-indol-3-ylmethylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(2-Chlorophényl)-N'-[(E)-1H-indol-3-ylméthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(2-chlorophenyl)-N'-[(E)-1H-indol-3-ylmethylidene]-1H-pyrazole-5-carbohydrazide
3-(2-Chlorphenyl)-N'-[(E)-1H-indol-3-ylmethylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
MFCD02050221
(E)-N'-((1H-indol-3-yl)methylene)-5-(2-chlorophenyl)-1H-pyrazole-3-carbohydrazide
1285541-11-8 [RN]
3-(2-Chlorophenyl)-N'-(1H-indol-3-ylmethylene)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
5-(2-Chloro-phenyl)-2H-pyrazole-3-carboxylic acid (1H-indol-3-ylmethylene)-hydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.721
    Molar Refractivity: 100.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 285.12
    ACD/KOC (pH 5.5): 1989.57
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 259.38
    ACD/KOC (pH 7.4): 1809.96
    Polar Surface Area: 86 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 254.5±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-015  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  7.508
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.827E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -15.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3919
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1886  (months      )
   Biowin4 (Primary Survey Model) :   3.1575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2916
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4874
 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):  6.65E-010 Pa (4.99E-012 mm Hg)
  Log Koa (Koawin est  ): 19.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E+003 
       Octanol/air (Koa) model:  4.08E+006 
   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 = 227.8514 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 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    :  1.667E+005
      Log Koc:  5.222 

 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 = 1.854 (BCF = 71.48)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.638E+014  hours   (1.516E+013 days)
    Half-Life from Model Lake : 3.968E+015  hours   (1.653E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       5.36e-006       1.13         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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