ChemSpider 2D Image | 1-(2,6-difluorophenyl)-6-methyl-1H,3H-thiazolo(3,4-a)benzimidazole | C16H12F2N2S

1-(2,6-difluorophenyl)-6-methyl-1H,3H-thiazolo(3,4-a)benzimidazole

  • Molecular FormulaC16H12F2N2S
  • Average mass302.342 Da
  • Monoisotopic mass302.068939 Da
  • ChemSpider ID338807

More details:

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

1-(2,6-difluorophenyl)-6-methyl-1H,3H-thiazolo(3,4-a)benzimidazole
1-(2,6-Difluorophenyl)-6-methyl-3H-[1,3]thiazolo[3,4-a]benzimidazole [ACD/IUPAC Name]
1-(2,6-Difluorophényl)-6-méthyl-3H-[1,3]thiazolo[3,4-a]benzimidazole [French] [ACD/IUPAC Name]
1-(2,6-Difluorphenyl)-6-methyl-3H-[1,3]thiazolo[3,4-a]benzimidazol [German] [ACD/IUPAC Name]
1H,3H-Thiazolo[3,4-a]benzimidazole, 1-(2,6-difluorophenyl)-6-methyl- [ACD/Index Name]
6-Methyl-1-(2,6-difluorophenyl)-1H,3H-thiazolo[3,4-a]benzimidazole

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

AIDS051758 [DBID]
AIDS-051758 [DBID]
NCI60_024474 [DBID]
NSC669944 [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: 457.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 230.5±28.7 °C
Index of Refraction: 1.688
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1603.27
ACD/KOC (pH 5.5): 6551.91
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1871.74
ACD/KOC (pH 7.4): 7649.04
Polar Surface Area: 43 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 211.1±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-008  (Modified Grain method)
    Subcooled liquid VP: 7.83E-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):  2.101
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -6.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9617
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6423  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1273
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0825
 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):  0.000104 Pa (7.83E-007 mm Hg)
  Log Koa (Koawin est  ): 11.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.0397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  0.761 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9174 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+005
      Log Koc:  5.054 

 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 = 2.684 (BCF = 483)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.744E+005  hours   (1.143E+004 days)
    Half-Life from Model Lake : 2.994E+006  hours   (1.247E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00794         1.95         1000       
   Water     4.62            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  5.38            3.89e+004    0          
     Persistence Time: 6.37e+003 hr

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