ChemSpider 2D Image | 6-(4-Biphenylyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole | C17H14N2S

6-(4-Biphenylyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole

  • Molecular FormulaC17H14N2S
  • Average mass278.371 Da
  • Monoisotopic mass278.087769 Da
  • ChemSpider ID295074

More details:

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

6-(4-Biphenylyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
6-(4-Biphenylyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
6-(4-Biphénylyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
6-(Biphenyl-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole
Imidazo[2,1-b]thiazole, 6-[1,1'-biphenyl]-4-yl-2,3-dihydro- [ACD/Index Name]
6-([1,1'-Biphenyl]-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole
6-(4-phenylphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole
64997-27-9 [RN]
AC1L7CEF
AGN-PC-0JM8ZD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC332749 [DBID]
ZINC00500320 [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: 537.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.7±29.6 °C
    Index of Refraction: 1.696
    Molar Refractivity: 85.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1437.97
    ACD/KOC (pH 5.5): 6022.41
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1716.32
    ACD/KOC (pH 7.4): 7188.16
    Polar Surface Area: 43 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 222.2±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.58E-008 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):  0.6371
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.669E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -6.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.7016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0056
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1401
 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):  1.14E-005 Pa (8.58E-008 mm Hg)
  Log Koa (Koawin est  ): 11.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6873 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.354E+004
      Log Koc:  4.922 

 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 = 3.276 (BCF = 1889)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+005  hours   (6705 days)
    Half-Life from Model Lake : 1.756E+006  hours   (7.316E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0933          5.06         1000       
   Water     9.2             900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  29.6            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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