ChemSpider 2D Image | (4E)-4-{5-Chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]benzylidene}-1-phenyl-3,5-pyrazolidinedione | C25H20Cl2N2O4

(4E)-4-{5-Chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]benzylidene}-1-phenyl-3,5-pyrazolidinedione

  • Molecular FormulaC25H20Cl2N2O4
  • Average mass483.343 Da
  • Monoisotopic mass482.080017 Da
  • ChemSpider ID1409595

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-{5-Chlor-2-[2-(4-chlor-3-methylphenoxy)ethoxy]benzyliden}-1-phenyl-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
(4E)-4-{5-Chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]benzylidene}-1-phenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
(4E)-4-{5-Chloro-2-[2-(4-chloro-3-méthylphénoxy)éthoxy]benzylidène}-1-phényl-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
3,5-Pyrazolidinedione, 4-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylene]-1-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
(4E)-4-{5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]benzylidene}-1-phenylpyrazolidine-3,5-dione
4-{5-Chloro-2-[2-(4-chloro-3-methyl-phenoxy)-ethoxy]-benzylidene}-1-phenyl-pyrazolidine-3,5-dione
496844-76-9 [RN]
YZCQOEFFGVOIJI-RCCKNPSSSA-N

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

AN-758/15298012 [DBID]
ZINC02149649 [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: 1.654
    Molar Refractivity: 128.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.70
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 6038.10
    ACD/KOC (pH 5.5): 17690.93
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5329.74
    ACD/KOC (pH 7.4): 15615.50
    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) =  5.70

 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):  0.01242
       log Kow used: 5.70 (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]:  2.320E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5992
   Biowin2 (Non-Linear Model)     :   0.2664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5487  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4591
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8373
 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  ): 18.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E+004 
       Octanol/air (Koa) model:  2.39E+006 
   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 =  65.0070 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.974 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    :  2.523E+005
      Log Koc:  5.402 

 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 = 3.688 (BCF = 4880)
       log Kow used: 5.70 (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:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00417         3.03         1000       
   Water     1.76            4.32e+003    1000       
   Soil      63.2            8.64e+003    1000       
   Sediment  35              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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