ChemSpider 2D Image | (5Z)-5-{[1-(4-tert-Butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-3-(2,5-dichlorobenzyl)imidazolidine-2,4-dione | C27H27Cl2N3O2

(5Z)-5-{[1-(4-tert-Butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-3-(2,5-dichlorobenzyl)imidazolidine-2,4-dione

  • Molecular FormulaC27H27Cl2N3O2
  • Average mass496.428 Da
  • Monoisotopic mass495.148041 Da
  • ChemSpider ID17517298

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-(2,5-Dichlorbenzyl)-5-({2,5-dimethyl-1-[4-(2-methyl-2-propanyl)phenyl]-1H-pyrrol-3-yl}methylen)-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5Z)-3-(2,5-Dichlorobenzyl)-5-({2,5-dimethyl-1-[4-(2-methyl-2-propanyl)phenyl]-1H-pyrrol-3-yl}methylene)-2,4-imidazolidinedione [ACD/IUPAC Name]
(5Z)-3-(2,5-Dichlorobenzyl)-5-({2,5-diméthyl-1-[4-(2-méthyl-2-propanyl)phényl]-1H-pyrrol-3-yl}méthylène)-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
(5Z)-5-{[1-(4-tert-Butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-3-(2,5-dichlorobenzyl)imidazolidine-2,4-dione
2,4-Imidazolidinedione, 3-[(2,5-dichlorophenyl)methyl]-5-[[1-[4-(1,1-dimethylethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2,5-dichlorophenyl)methyl]imidazolidine-2,4-dione
(5Z)-5-{[1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-3-(2,5-dichlorobenzyl)imidazolidine-2,4-dione
5-[1-(4-tert-Butyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-3-(2,5-dichloro-benzyl)-imidazolidine-2,4-dione
643000-36-6 [RN]

    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: 1.621
    Molar Refractivity: 138.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.84
    ACD/LogD (pH 5.5): 7.08
    ACD/BCF (pH 5.5): 141317.70
    ACD/KOC (pH 5.5): 169036.36
    ACD/LogD (pH 7.4): 7.05
    ACD/BCF (pH 7.4): 132261.59
    ACD/KOC (pH 7.4): 158203.95
    Polar Surface Area: 54 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 393.2±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) =  8.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-016  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  4.086e-005
       log Kow used: 8.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.688e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.51  (KowWin est)
  Log Kaw used:  -14.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0718
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3271  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5103  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5844
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1293
 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):  3.95E-011 Pa (2.96E-013 mm Hg)
  Log Koa (Koawin est  ): 22.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+004 
       Octanol/air (Koa) model:  1.34E+010 
   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 = 224.8522 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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    :  1.328E+007
      Log Koc:  7.123 

 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 = 2.743 (BCF = 553.3)
       log Kow used: 8.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.997E+012  hours   (3.749E+011 days)
    Half-Life from Model Lake : 9.814E+013  hours   (4.089E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000753        1.05         1000       
   Water     0.615           4.32e+003    1000       
   Soil      50.5            8.64e+003    1000       
   Sediment  48.9            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

    Click to predict properties on the Chemicalize site


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