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ChemSpider 2D Image | 6-(4-Fluorophenyl)-5-(4-pyridinyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole 1-oxide | C16H12FN3OS

6-(4-Fluorophenyl)-5-(4-pyridinyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole 1-oxide

  • Molecular FormulaC16H12FN3OS
  • Average mass313.349 Da
  • Monoisotopic mass313.068512 Da
  • ChemSpider ID412056

More details:






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

1-Oxyde de 6-(4-fluorophényl)-5-(4-pyridinyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
6-(4-Fluorophenyl)-5-(4-pyridinyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole 1-oxide [ACD/IUPAC Name]
6-(4-Fluorphenyl)-5-(4-pyridinyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-1-oxid [German] [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole, 6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)-, 1-oxide [ACD/Index Name]
6-(4'-Fluorophenyl)-5-(4'-pyridyl)-2,3-dihydroimidazo(2,1-b)thiazole-1-dioxide
6-(4-Fluorophenyl)-5-(4'-pyridyl)-2,3-dihydroimidazo[2,1-b]-thiazole-1-oxide
72873-77-9 [RN]
Imidazo(2,1-b)thiazole, 6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)-, 1-oxide
SK&F 86096

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

AIDS059261 [DBID]
AIDS-059261 [DBID]
Skf-86096 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 530.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±32.9 °C
Index of Refraction: 1.749
Molar Refractivity: 84.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 110.37
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.08
ACD/KOC (pH 7.4): 111.43
Polar Surface Area: 67 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 65.3±7.0 dyne/cm
Molar Volume: 208.4±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-011  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  12.3
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3662
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8856  (months      )
   Biowin4 (Primary Survey Model) :   3.3904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1310
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4737
 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):  8.95E-007 Pa (6.71E-009 mm Hg)
  Log Koa (Koawin est  ): 17.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35 
       Octanol/air (Koa) model:  2.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8578 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.935E+004
      Log Koc:  4.468 

 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 = 1.934 (BCF = 85.84)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+012  hours   (7.382E+010 days)
    Half-Life from Model Lake : 1.933E+013  hours   (8.053E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       5.57e-007       2.45         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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