ChemSpider 2D Image | (4E)-4-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxybenzylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C26H22Cl2N2O3

(4E)-4-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxybenzylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC26H22Cl2N2O3
  • Average mass481.371 Da
  • Monoisotopic mass480.100739 Da
  • ChemSpider ID4772033

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-{4-[(2,4-Dichlorbenzyl)oxy]-3-ethoxybenzyliden}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxybenzylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-{4-[(2,4-Dichlorobenzyl)oxy]-3-éthoxybenzylidène}-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylene]-2,4-dihydro-5-methyl-2-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-({4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl}methylidene)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
(4E)-4-({4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl}methylidene)-5-methyl-2-phenylpyrazol-3-one
(4E)-4-[[4-[(2,4-DICHLOROPHENYL)METHOXY]-3-ETHOXYPHENYL]METHYLIDENE]-5-METHYL-2-PHENYLPYRAZOL-3-ONE
4-[4-(2,4-Dichloro-benzyloxy)-3-ethoxy-benzylidene]-5-methyl-2-phenyl-2,4-dihydro-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: 611.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.9±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14484.74
ACD/KOC (pH 5.5): 33110.57
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14484.85
ACD/KOC (pH 7.4): 33110.82
Polar Surface Area: 51 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 379.3±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-013  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  0.0002335
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5865e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.794E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -10.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5454
   Biowin2 (Non-Linear Model)     :   0.1733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2260
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6580
 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):  5.64E-009 Pa (4.23E-011 mm Hg)
  Log Koa (Koawin est  ): 18.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  532 
       Octanol/air (Koa) model:  6.37E+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 =  73.5331 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 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    :  1.712E+006
      Log Koc:  6.233 

 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 = 3.803 (BCF = 6352)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.48E+009  hours   (1.033E+008 days)
    Half-Life from Model Lake : 2.705E+010  hours   (1.127E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00659         2.76         1000       
   Water     0.692           4.32e+003    1000       
   Soil      45.4            8.64e+003    1000       
   Sediment  53.9            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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