ChemSpider 2D Image | 4-({(E)-[5-(4-Chlorophenyl)-2-furyl]methylene}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one | C22H18ClN3O2

4-({(E)-[5-(4-Chlorophenyl)-2-furyl]methylene}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC22H18ClN3O2
  • Average mass391.850 Da
  • Monoisotopic mass391.108765 Da
  • ChemSpider ID564651

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-Pyrazol-3-one, 4-[[(1E)-[5-(4-chlorophenyl)-2-furanyl]methylene]amino]-1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-({(E)-[5-(4-Chlorophenyl)-2-furyl]methylene}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-[(E)-{[5-(4-Chlorophenyl)-2-furyl]methylene}amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-[(E)-{[5-(4-Chlorophényl)-2-furyl]méthylène}amino]-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-[(E)-{[5-(4-Chlorphenyl)-2-furyl]methylen}amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(E)-4-(((5-(4-chlorophenyl)furan-2-yl)methylene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
1164467-25-7 [RN]
4-({(E)-[5-(4-chlorophenyl)furan-2-yl]methylidene}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-[(E)-{[5-(4-chlorophenyl)furan-2-yl]methylidene}amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
4-{(1E)-2-[5-(4-chlorophenyl)(2-furyl)]-1-azavinyl}-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0219/0009821 [DBID]
BAS 00775953 [DBID]
MLS000068285 [DBID]
SMR000009537 [DBID]
ZINC00833071 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 530.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.6±32.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 111.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 658.60
    ACD/KOC (pH 5.5): 3363.54
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 852.91
    ACD/KOC (pH 7.4): 4355.85
    Polar Surface Area: 49 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 310.2±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.85E-009 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):  0.4987
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -9.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5067
   Biowin2 (Non-Linear Model)     :   0.0588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1486  (months      )
   Biowin4 (Primary Survey Model) :   3.1219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3660
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5238
 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):  2.47E-007 Pa (1.85E-009 mm Hg)
  Log Koa (Koawin est  ): 13.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  22.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9877 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.380 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.708E+005
      Log Koc:  5.987 

 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 = 2.761 (BCF = 576.8)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+008  hours   (5.763E+006 days)
    Half-Life from Model Lake : 1.509E+009  hours   (6.287E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0182          2.48         1000       
   Water     8.91            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  8.6             1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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