ChemSpider 2D Image | (4E)-4-{3-Chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxybenzylidene}-1-phenyl-3,5-pyrazolidinedione | C25H20Cl2N2O4

(4E)-4-{3-Chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxybenzylidene}-1-phenyl-3,5-pyrazolidinedione

  • Molecular FormulaC25H20Cl2N2O4
  • Average mass483.343 Da
  • Monoisotopic mass482.080017 Da
  • ChemSpider ID857028

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-{3-Chlor-4-[(4-chlorbenzyl)oxy]-5-ethoxybenzyliden}-1-phenyl-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
(4E)-4-{3-Chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxybenzylidene}-1-phenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
(4E)-4-{3-Chloro-4-[(4-chlorobenzyl)oxy]-5-éthoxybenzylidène}-1-phényl-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
3,5-Pyrazolidinedione, 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylene]-1-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
(4E)-4-{3-chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxybenzylidene}-1-phenylpyrazolidine-3,5-dione
4-[3-Chloro-4-(4-chloro-benzyloxy)-5-ethoxy-benzylidene]-1-phenyl-pyrazolidine-3,5-dione
4-{3-Chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxybenzylidene}-1-phenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
496966-79-1 [RN]
ZHRVLUNNTMVUPV-UDWIEESQSA-N

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

AO-299/40799251 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 128.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3795.79
    ACD/KOC (pH 5.5): 12687.83
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3239.23
    ACD/KOC (pH 7.4): 10827.44
    Polar Surface Area: 68 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 349.9±3.0 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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-016  (Modified Grain method)
    Subcooled liquid VP: 4.97E-013 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):  0.03432
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.395E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5445
   Biowin2 (Non-Linear Model)     :   0.1694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6236  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6053
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5784
 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):  6.63E-011 Pa (4.97E-013 mm Hg)
  Log Koa (Koawin est  ): 18.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E+004 
       Octanol/air (Koa) model:  7.21E+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 =  54.4058 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.359 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    :  2.644E+005
      Log Koc:  5.422 

 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 = 3.291 (BCF = 1952)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+012  hours   (4.257E+010 days)
    Half-Life from Model Lake : 1.114E+013  hours   (4.644E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.00519         3.47         1000       
   Water     2.83            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  20.4            3.89e+004    0          
     Persistence Time: 8.84e+003 hr

    Click to predict properties on the Chemicalize site


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