ChemSpider 2D Image | (4Z)-4-{[(2-Chlorophenyl)amino]methylene}-2-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one | C17H13ClFN3O

(4Z)-4-{[(2-Chlorophenyl)amino]methylene}-2-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC17H13ClFN3O
  • Average mass329.756 Da
  • Monoisotopic mass329.073120 Da
  • ChemSpider ID12520848

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-{[(2-Chlorophenyl)amino]methylene}-2-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-{[(2-Chlorophényl)amino]méthylène}-2-(4-fluorophényl)-5-méthyl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
(4Z)-4-{[(2-Chlorphenyl)amino]methylen}-2-(4-fluorphenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[[(2-chlorophenyl)amino]methylene]-2-(4-fluorophenyl)-2,4-dihydro-5-methyl-, (4Z)- [ACD/Index Name]
(4Z)-4-[(2-CHLOROANILINO)METHYLIDENE]-2-(4-FLUOROPHENYL)-5-METHYLPYRAZOL-3-ONE
(4Z)-4-{[(2-CHLOROPHENYL)AMINO]METHYLIDENE}-2-(4-FLUOROPHENYL)-5-METHYLPYRAZOL-3-ONE
4-[(2-Chloro-phenylamino)-methylene]-2-(4-fluoro-phenyl)-5-methyl-2,4-dihydro-pyrazol-3-one
4-{[(2-chlorophenyl)amino]methylene}-2-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 431.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.7±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 39.38
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 65.28
ACD/KOC (pH 7.4): 639.63
Polar Surface Area: 45 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 249.6±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-007 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):  1.109
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6356
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7219  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3307
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7605
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 14.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  35.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0622 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.181E+004
      Log Koc:  4.791 

 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 = 2.788 (BCF = 614)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+008  hours   (7.691E+006 days)
    Half-Life from Model Lake : 2.014E+009  hours   (8.39E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       6.45e-005       7            1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  5.8             3.89e+004    0          
     Persistence Time: 8.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement