ChemSpider 2D Image | (5E)-3-(3-Chlorophenyl)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene}-2,4-imidazolidinedione | C21H16ClN3O3

(5E)-3-(3-Chlorophenyl)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene}-2,4-imidazolidinedione

  • Molecular FormulaC21H16ClN3O3
  • Average mass393.823 Da
  • Monoisotopic mass393.088013 Da
  • ChemSpider ID4745431

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-(3-Chlorophenyl)-2-hydroxy-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene}-3,5-dihydro-4H-imidazol-4-one
(5E)-3-(3-Chlorophenyl)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene}-2,4-imidazolidinedione [ACD/IUPAC Name]
(5E)-3-(3-Chlorophényl)-5-{[1-(4-méthoxyphényl)-1H-pyrrol-2-yl]méthylène}-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
(5E)-3-(3-Chlorphenyl)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylen}-2,4-imidazolidindion [German] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 3-(3-chlorophenyl)-5-[[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene]-, (5E)- [ACD/Index Name]
4H-imidazol-4-one, 3-(3-chlorophenyl)-3,5-dihydro-2-hydroxy-5-[[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene]-, (5E)-
(5E)-3-(3-chlorophenyl)-2-hydroxy-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylidene}-3,5-dihydro-4H-imidazol-4-one
(5E)-3-(3-chlorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylene]hydantoin
(5E)-3-(3-chlorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
(5E)-3-(3-Chlorophenyl)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene}imidazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000331821 [DBID]
SMR000221234 [DBID]
ZINC04145492 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.658
    Molar Refractivity: 107.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 808.38
    ACD/KOC (pH 5.5): 4193.92
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 696.67
    ACD/KOC (pH 7.4): 3614.35
    Polar Surface Area: 64 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 292.2±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-014  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1.206
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5095
   Biowin2 (Non-Linear Model)     :   0.0870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0641  (months      )
   Biowin4 (Primary Survey Model) :   3.1913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1611
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5910
 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):  2.04E-009 Pa (1.53E-011 mm Hg)
  Log Koa (Koawin est  ): 18.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+003 
       Octanol/air (Koa) model:  6.01E+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 = 147.5928 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.608E+004
      Log Koc:  4.557 

 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 = 2.404 (BCF = 253.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+013  hours   (4.525E+011 days)
    Half-Life from Model Lake : 1.185E+014  hours   (4.936E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       5.48e-005       1.54         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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