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ChemSpider 2D Image | (2Z)-2-{[1-(2,6-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one | C24H21N3OS

(2Z)-2-{[1-(2,6-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

  • Molecular FormulaC24H21N3OS
  • Average mass399.508 Da
  • Monoisotopic mass399.140533 Da
  • ChemSpider ID1397847

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-{[1-(2,6-Dimethylphenyl)-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-(2,6-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-{[1-(2,6-Diméthylphényl)-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-(2,6-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-, (2Z)- [ACD/Index Name]
(2Z)-2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
(2Z)-2-{[1-(2,6-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
2-[1-(2,6-Dimethyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-benzo[4,5]imidazo[2,1-b]thiazol-3-one
2-{[1-(2,6-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
354561-65-2 [RN]

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

ZINC02120796 [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: 610.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.7±34.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 119.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.64
    ACD/LogD (pH 5.5): 6.24
    ACD/BCF (pH 5.5): 32471.35
    ACD/KOC (pH 5.5): 59007.79
    ACD/LogD (pH 7.4): 6.24
    ACD/BCF (pH 7.4): 32473.03
    ACD/KOC (pH 7.4): 59010.83
    Polar Surface Area: 65 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 310.8±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-014  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  0.006455
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.295E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7760
   Biowin2 (Non-Linear Model)     :   0.4119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0169  (months      )
   Biowin4 (Primary Survey Model) :   2.9972  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2386
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4880
 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):  4.47E-009 Pa (3.35E-011 mm Hg)
  Log Koa (Koawin est  ): 19.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  672 
       Octanol/air (Koa) model:  2.33E+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 = 430.9590 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.870 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    :  7.535E+005
      Log Koc:  5.877 

 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 = 4.421 (BCF = 2.634e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+012  hours   (4.24E+010 days)
    Half-Life from Model Lake :  1.11E+013  hours   (4.625E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.000126        0.57         1000       
   Water     1.47            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  54.6            1.3e+004     0          
     Persistence Time: 5.91e+003 hr

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