ChemSpider 2D Image | 3-(4-Biphenylyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole | C17H14N2S

3-(4-Biphenylyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

  • Molecular FormulaC17H14N2S
  • Average mass278.371 Da
  • Monoisotopic mass278.087769 Da
  • ChemSpider ID1552222

More details:

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

3-(4-Biphenylyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
3-(4-Biphenylyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
3-(4-Biphénylyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole, 3-[1,1'-biphenyl]-4-yl-5,6-dihydro- [ACD/Index Name]
23224-13-7 [RN]
3-([1,1'-Biphenyl]-4-yl)-5,6-dihydroimidazo[2,1-b]thiazole
3-(4-phenylphenyl)-2-imidazolino[2,1-b]1,3-thiazoline
3-(4-phenylphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
3-Biphenyl-4-yl-5,6-dihydro-imidazo[2,1-b]thiazole
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479608/

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

ZINC02498386 [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: 460.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.0±31.5 °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: 3.78
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 274.22
ACD/KOC (pH 5.5): 1826.31
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.42
ACD/KOC (pH 7.4): 2233.93
Polar Surface Area: 41 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-006 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):  2.149
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -8.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.059
      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)    :   0.0036
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  2.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9850 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.336E+005
      Log Koc:  5.523 

 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 = 2.800 (BCF = 630.9)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+007  hours   (5.37E+005 days)
    Half-Life from Model Lake : 1.406E+008  hours   (5.858E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000728        2.74         1000       
   Water     9.91            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.33            8.1e+003     0          
     Persistence Time: 2e+003 hr

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