ChemSpider 2D Image | MFCD03934627 | C24H18ClFN4O2

MFCD03934627

  • Molecular FormulaC24H18ClFN4O2
  • Average mass448.877 Da
  • Monoisotopic mass448.110229 Da
  • ChemSpider ID7933460

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2-Chlorophenoxy)-N'-{(E)-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}acetohydrazide [ACD/IUPAC Name]
2-(2-Chlorophénoxy)-N'-{(E)-[3-(4-fluorophényl)-1-phényl-1H-pyrazol-4-yl]méthylène}acétohydrazide [French] [ACD/IUPAC Name]
2-(2-chlorophenoxy)-N'-{(E)-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}acetohydrazide
2-(2-Chlorphenoxy)-N'-{(E)-[3-(4-fluorphenyl)-1-phenyl-1H-pyrazol-4-yl]methylen}acetohydrazid [German] [ACD/IUPAC Name]
477734-43-3 [RN]
Acetic acid, 2-(2-chlorophenoxy)-, 2-[(1E)-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene]hydrazide [ACD/Index Name]
MFCD03934627
2-(2-Chlorophenoxy)-N'-((3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)acetohydrazide
2-(2-CL-PHENOXY)-N'-((3-(4-F-PH)-1-PH-1H-PYRAZOL-4-YL)METHYLENE)ACETOHYDRAZIDE
634896-09-6 [RN]

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: 1.629
Molar Refractivity: 122.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8078.76
ACD/KOC (pH 5.5): 21800.53
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8078.27
ACD/KOC (pH 7.4): 21799.22
Polar Surface Area: 69 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 345.5±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.07396
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -15.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1986
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5575  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2498
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4469
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 20.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  5.52E+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 =  76.8892 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 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    :  3.144E+006
      Log Koc:  6.497 

 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 = 3.187 (BCF = 1539)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+014  hours   (4.237E+012 days)
    Half-Life from Model Lake : 1.109E+015  hours   (4.622E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       2.81e-006       3.34         1000       
   Water     2.82            4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  15.3            3.89e+004    0          
     Persistence Time: 9.6e+003 hr

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