ChemSpider 2D Image | 6-(Pyridin-3-yl)imidazo[2,1-b]thiazole-5-carbaldehyde | C11H7N3OS

6-(Pyridin-3-yl)imidazo[2,1-b]thiazole-5-carbaldehyde

  • Molecular FormulaC11H7N3OS
  • Average mass229.258 Da
  • Monoisotopic mass229.030975 Da
  • ChemSpider ID3801556

More details:

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

139359-79-8 [RN]
6-(3-Pyridinyl)imidazo[2,1-b][1,3]thiazol-5-carbaldehyd [German] [ACD/IUPAC Name]
6-(3-Pyridinyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde [ACD/IUPAC Name]
6-(3-Pyridinyl)imidazo[2,1-b][1,3]thiazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
6-(Pyridin-3-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
6-(Pyridin-3-yl)imidazo[2,1-b]thiazole-5-carbaldehyde
Imidazo[2,1-b]thiazole-5-carboxaldehyde, 6-(3-pyridinyl)- [ACD/Index Name]
[139359-79-8] [RN]
6-(3-pyridinyl)-Imidazo[2,1-b]thiazole-5-carboxaldehyde
6-(PYRIDIN-3-YL)IMIDAZO(2,1-B)THIAZOLE-5-CARBALDEHYDE
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.761
Molar Refractivity: 64.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.19
ACD/KOC (pH 5.5): 170.25
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.22
ACD/KOC (pH 7.4): 170.60
Polar Surface Area: 76 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 156.2±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-008  (Modified Grain method)
    Subcooled liquid VP: 9.95E-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):  771.4
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.642E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -12.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7685
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4573
   Biowin6 (MITI Non-Linear Model):   0.2520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0271
 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):  0.000133 Pa (9.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.45 
       Mackay model           :  0.644 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7079 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  455.1
      Log Koc:  2.658 

 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 = 0.743 (BCF = 5.529)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+011  hours   (1.199E+010 days)
    Half-Life from Model Lake :  3.14E+012  hours   (1.308E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       6.52e-008       12.4         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement