ChemSpider 2D Image | (2E)-2-(3-Chloro-4-methoxybenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one | C17H11ClN2O2S

(2E)-2-(3-Chloro-4-methoxybenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

  • Molecular FormulaC17H11ClN2O2S
  • Average mass342.799 Da
  • Monoisotopic mass342.022980 Da
  • ChemSpider ID740931

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-Chlor-4-methoxybenzyliden)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-2-(3-Chloro-4-methoxybenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2E)-2-(3-Chloro-4-méthoxybenzylidène)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[(3-chloro-4-methoxyphenyl)methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
(2Z)-2-(3-Chloro-4-methoxybenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
2-[(3-chloro-4-methoxyphenyl)methylene]-1,3-thiazolidino[3,2-a]benzimidazol-3-one
347379-94-6 [RN]
UVHBCUMHMKJPOA-OQLLNIDSSA-N

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

AO-081/14338414 [DBID]
ZINC00382057 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 568.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.6±32.9 °C
    Index of Refraction: 1.716
    Molar Refractivity: 92.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2254.10
    ACD/KOC (pH 5.5): 8742.77
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2254.19
    ACD/KOC (pH 7.4): 8743.13
    Polar Surface Area: 69 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 234.4±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-011  (Modified Grain method)
    Subcooled liquid VP: 5.6E-009 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):  0.9147
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -9.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5338
   Biowin2 (Non-Linear Model)     :   0.1643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1769  (months      )
   Biowin4 (Primary Survey Model) :   3.2649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2093
 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):  7.47E-007 Pa (5.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02 
       Octanol/air (Koa) model:  37.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.1474 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5676
      Log Koc:  3.754 

 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 = 2.793 (BCF = 621)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+008  hours   (8.153E+006 days)
    Half-Life from Model Lake : 2.135E+009  hours   (8.894E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00464         1            1000       
   Water     8.33            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  9.02            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement