ChemSpider 2D Image | 7-Methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyridine | C18H15N3S

7-Methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyridine

  • Molecular FormulaC18H15N3S
  • Average mass305.397 Da
  • Monoisotopic mass305.098663 Da
  • ChemSpider ID1219259

More details:

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

7-Methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
7-Methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyridine [ACD/IUPAC Name]
7-Méthyl-2-(4-méthyl-2-phényl-1,3-thiazol-5-yl)imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine, 7-methyl-2-(4-methyl-2-phenyl-5-thiazolyl)- [ACD/Index Name]
383148-15-0 [RN]
4-methyl-5-{7-methylimidazo[1,2-a]pyridin-2-yl}-2-phenyl-1,3-thiazole
MFCD03012048 [MDL number]

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

ZINC01390126 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.696
    Molar Refractivity: 92.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 590.04
    ACD/KOC (pH 5.5): 3104.55
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 767.94
    ACD/KOC (pH 7.4): 4040.56
    Polar Surface Area: 58 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 241.3±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-011  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  0.2885
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.8355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0395
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5481
 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):  1.28E-006 Pa (9.57E-009 mm Hg)
  Log Koa (Koawin est  ): 16.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35 
       Octanol/air (Koa) model:  1.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8045 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.237E+005
      Log Koc:  5.350 

 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 = 3.445 (BCF = 2787)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.897E+009  hours   (3.707E+008 days)
    Half-Life from Model Lake : 9.706E+010  hours   (4.044E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       8.17e-005       3.34         1000       
   Water     6.11            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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