ChemSpider 2D Image | MFCD01913564 | C22H17ClN4O

MFCD01913564

  • Molecular FormulaC22H17ClN4O
  • Average mass388.850 Da
  • Monoisotopic mass388.109100 Da
  • ChemSpider ID4500093

  • 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-(4-chlorophenyl)-, 2-[(1E)-1-(2-naphthalenyl)ethylidene]hydrazide [ACD/Index Name]
3-(4-Chlorophenyl)-N'-[(1E)-1-(2-naphthyl)ethylidene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Chlorophényl)-N'-[(1E)-1-(2-naphtyl)éthylidène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-N'-[(1E)-1-(2-naphthyl)ethyliden]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
MFCD01913564
3-(4-CHLOROPHENYL)-N'-(1-(2-NAPHTHYL)ETHYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-(4-chlorophenyl)-N'-[(1E)-1-(naphthalen-2-yl)ethylidene]-1H-pyrazole-5-carbohydrazide
3-(4-CHLOROPHENYL)-N`-[(1E)-1-(NAPHTHALEN-2-YL)ETHYLIDENE]-1H-PYRAZOLE-5-CARBOHYDRAZIDE
5-(4-CHLOROPHENYL)-N`-[(1E)-1-(NAPHTHALEN-2-YL)ETHYLIDENE]-2H-PYRAZOLE-3-CARBOHYDRAZIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2347.89
ACD/KOC (pH 5.5): 8996.08
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2001.51
ACD/KOC (pH 7.4): 7668.91
Polar Surface Area: 70 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 297.1±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-015  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  0.06046
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.277E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -13.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3800
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1332  (months      )
   Biowin4 (Primary Survey Model) :   3.1214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3395
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7909
 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):  8.21E-010 Pa (6.16E-012 mm Hg)
  Log Koa (Koawin est  ): 18.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+003 
       Octanol/air (Koa) model:  9.66E+005 
   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 =  73.6663 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 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    :  4.879E+005
      Log Koc:  5.688 

 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 = 3.604 (BCF = 4017)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.771E+011  hours   (1.988E+010 days)
    Half-Life from Model Lake : 5.205E+012  hours   (2.169E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00202         3.48         1000       
   Water     3.74            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  37.9            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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