ChemSpider 2D Image | 3-Benzyl[1,3]thiazolo[3,2-a]benzimidazole | C16H12N2S

3-Benzyl[1,3]thiazolo[3,2-a]benzimidazole

  • Molecular FormulaC16H12N2S
  • Average mass264.345 Da
  • Monoisotopic mass264.072113 Da
  • ChemSpider ID303152

More details:

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

3-Benzyl[1,3]thiazolo[3,2-a]benzimidazol [German] [ACD/IUPAC Name]
3-Benzyl[1,3]thiazolo[3,2-a]benzimidazole [ACD/IUPAC Name]
3-Benzyl[1,3]thiazolo[3,2-a]benzimidazole [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazole, 3-(phenylmethyl)- [ACD/Index Name]
1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole
59608-57-0 [RN]

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

NSC376968 [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: 400.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.9±28.7 °C
Index of Refraction: 1.714
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1298.55
ACD/KOC (pH 5.5): 5553.81
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1593.48
ACD/KOC (pH 7.4): 6815.22
Polar Surface Area: 46 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 206.1±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-009  (Modified Grain method)
    Subcooled liquid VP: 2.84E-007 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):  0.08007
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.224E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8045
   Biowin2 (Non-Linear Model)     :   0.8363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0478
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0218
 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):  3.79E-005 Pa (2.84E-007 mm Hg)
  Log Koa (Koawin est  ): 13.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0792 
       Octanol/air (Koa) model:  5.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.741 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4154 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.624E+004
      Log Koc:  4.665 

 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 = 3.159 (BCF = 1443)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.897E+006  hours   (3.707E+005 days)
    Half-Life from Model Lake : 9.705E+007  hours   (4.044E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.00318         10.5         1000       
   Water     8.12            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  19              8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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