ChemSpider 2D Image | [1,3]Thiazolo[3,2-a]benzimidazole | C9H6N2S

[1,3]Thiazolo[3,2-a]benzimidazole

  • Molecular FormulaC9H6N2S
  • Average mass174.222 Da
  • Monoisotopic mass174.025162 Da
  • ChemSpider ID572578

More details:

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

[1,3]Thiazolo[3,2-a]benzimidazol [German] [ACD/IUPAC Name]
[1,3]Thiazolo[3,2-a]benzimidazole [ACD/IUPAC Name]
[1,3]Thiazolo[3,2-a]benzimidazole [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazole [ACD/Index Name]
247-83-6 [RN]
benzo[4,5]imidazo[2,1-b]thiazole
MFCD00524773
Thiazolo[3,2-a]benzimidazole (8CI,9CI)
THIAZOLO[3,2-A]BENZO[D]IMIDAZOLE

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

MLS000078903 [DBID]
SMR000039495 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 273.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±3.0 kJ/mol
    Flash Point: 119.0±25.4 °C
    Index of Refraction: 1.782
    Molar Refractivity: 51.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.37
    ACD/KOC (pH 5.5): 455.85
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.99
    ACD/KOC (pH 7.4): 487.68
    Polar Surface Area: 46 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 61.3±7.0 dyne/cm
    Molar Volume: 121.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-006  (Modified Grain method)
    Subcooled liquid VP: 6.18E-005 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):  20.15
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.405E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6646
   Biowin2 (Non-Linear Model)     :   0.6306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2431
   Biowin6 (MITI Non-Linear Model):   0.1439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.00824 Pa (6.18E-005 mm Hg)
  Log Koa (Koawin est  ): 10.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000364 
       Octanol/air (Koa) model:  0.00288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5000 E-12 cm3/molecule-sec
      Half-Life =     1.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  663.7
      Log Koc:  2.822 

 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 = 1.423 (BCF = 26.47)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.44E+005  hours   (2.683E+004 days)
    Half-Life from Model Lake : 7.026E+006  hours   (2.927E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0214          34.2         1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.19            3.24e+003    0          
     Persistence Time: 762 hr

    Click to predict properties on the Chemicalize site


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