ChemSpider 2D Image | (2Z)-2-{[1-(5-Chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one | C23H18ClN3OS

(2Z)-2-{[1-(5-Chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

  • Molecular FormulaC23H18ClN3OS
  • Average mass419.927 Da
  • Monoisotopic mass419.085907 Da
  • ChemSpider ID1714421

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-{[1-(5-Chlor-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-{[1-(5-Chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-{[1-(5-Chloro-2-méthylphényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[[1-(5-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-, (2Z)- [ACD/Index Name]
(2Z)-2-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
(2Z)-2-{[1-(5-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
2-[1-(5-Chloro-2-methyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-benzo[4,5]imidazo[2,1-b]thiazol-3-one
433325-42-9 [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: 627.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.5±34.3 °C
    Index of Refraction: 1.713
    Molar Refractivity: 119.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.77
    ACD/LogD (pH 5.5): 6.45
    ACD/BCF (pH 5.5): 46629.03
    ACD/KOC (pH 5.5): 76454.04
    ACD/LogD (pH 7.4): 6.45
    ACD/BCF (pH 7.4): 46631.38
    ACD/KOC (pH 7.4): 76457.90
    Polar Surface Area: 65 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 304.8±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-014  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.00398
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.358E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -13.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5292
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8400  (months      )
   Biowin4 (Primary Survey Model) :   2.8709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3347
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5185
 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):  2.91E-009 Pa (2.18E-011 mm Hg)
  Log Koa (Koawin est  ): 20.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  4.39E+007 
   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 = 430.8230 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.875 Min
   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    :  7.381E+005
      Log Koc:  5.868 

 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 = 4.495 (BCF = 3.129e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+012  hours   (6.492E+010 days)
    Half-Life from Model Lake :   1.7E+013  hours   (7.083E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.000131        0.57         1000       
   Water     1.41            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 5.96e+003 hr

    Click to predict properties on the Chemicalize site


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