ChemSpider 2D Image | (4E)-4-{3-Chloro-5-ethoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C26H22ClN3O5

(4E)-4-{3-Chloro-5-ethoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC26H22ClN3O5
  • Average mass491.923 Da
  • Monoisotopic mass491.124786 Da
  • ChemSpider ID4739704

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-{3-Chlor-5-ethoxy-4-[(4-nitrobenzyl)oxy]benzyliden}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-{3-Chloro-5-ethoxy-4-[(4-nitrobenzyl)oxy]benzylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-{3-Chloro-5-éthoxy-4-[(4-nitrobenzyl)oxy]benzylidène}-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylene]-2,4-dihydro-5-methyl-2-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-({3-CHLORO-5-ETHOXY-4-[(4-NITROPHENYL)METHOXY]PHENYL}METHYLIDENE)-5-METHYL-2-PHENYLPYRAZOL-3-ONE
(4E)-4-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
4-[3-Chloro-5-ethoxy-4-(4-nitro-benzyloxy)-benzylidene]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
431926-43-1 [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: 660.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.4±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 132.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4318.42
    ACD/KOC (pH 5.5): 13923.83
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4318.43
    ACD/KOC (pH 7.4): 13923.86
    Polar Surface Area: 97 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 375.3±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-015  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  0.0004139
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.229e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -12.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4178
   Biowin2 (Non-Linear Model)     :   0.0993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4512
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4698
 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):  6E-010 Pa (4.5E-012 mm Hg)
  Log Koa (Koawin est  ): 19.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E+003 
       Octanol/air (Koa) model:  1.77E+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 =  67.7773 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.219E+006
      Log Koc:  6.086 

 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 = 4.619 (BCF = 4.163e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.705E+011  hours   (1.96E+010 days)
    Half-Life from Model Lake : 5.133E+012  hours   (2.139E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.000935        2.94         1000       
   Water     0.689           4.32e+003    1000       
   Soil      52.8            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

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