ChemSpider 2D Image | (4Z)-4-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]methylene}-1-phenyl-3,5-pyrazolidinedione | C25H17Cl2N3O2

(4Z)-4-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]methylene}-1-phenyl-3,5-pyrazolidinedione

  • Molecular FormulaC25H17Cl2N3O2
  • Average mass462.327 Da
  • Monoisotopic mass461.069794 Da
  • ChemSpider ID21262160

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-{[1-(3,4-Dichlorbenzyl)-1H-indol-3-yl]methylen}-1-phenyl-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
(4Z)-4-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]methylene}-1-phenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
(4Z)-4-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]méthylène}-1-phényl-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
(4Z)-4-{[1-(3,4-Dichlorobenzyl)-1H-indol-3-yl]methylene}-1-phenylpyrazolidine-3,5-dione
3,5-Pyrazolidinedione, 4-[[1-[(3,4-dichlorophenyl)methyl]-1H-indol-3-yl]methylene]-1-phenyl-, (4Z)- [ACD/Index Name]
(4Z)-4-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
(4Z)-4-{[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]methylidene}-1-phenylpyrazolidine-3,5-dione
496966-78-0 [RN]

    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: 1.691
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4421.32
    ACD/KOC (pH 5.5): 14156.57
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4105.58
    ACD/KOC (pH 7.4): 13145.58
    Polar Surface Area: 54 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 331.6±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-016  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.01842
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.119E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -13.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2907
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7863  (months      )
   Biowin4 (Primary Survey Model) :   2.8549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9666
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0717
 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):  2.76E-011 Pa (2.07E-013 mm Hg)
  Log Koa (Koawin est  ): 19.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+005 
       Octanol/air (Koa) model:  2.9E+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 = 175.2750 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 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    :  2.95E+006
      Log Koc:  6.470 

 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 = 3.655 (BCF = 4516)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+012  hours   (5.533E+010 days)
    Half-Life from Model Lake : 1.449E+013  hours   (6.036E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.011           1.32         1000       
   Water     4.04            1.44e+003    1000       
   Soil      49.5            2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

    Click to predict properties on the Chemicalize site


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