ChemSpider 2D Image | 4-(2-METHYL-IMIDAZO[1,2-A ]PYRIDIN-3-YL)-THIAZOL-2-YLAMINE | C11H10N4S

4-(2-METHYL-IMIDAZO[1,2-A ]PYRIDIN-3-YL)-THIAZOL-2-YLAMINE

  • Molecular FormulaC11H10N4S
  • Average mass230.289 Da
  • Monoisotopic mass230.062622 Da
  • ChemSpider ID2359000

More details:

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

2-Thiazolamine, 4-(2-methylimidazo[1,2-a]pyridin-3-yl)- [ACD/Index Name]
4-(2-METHYL-IMIDAZO[1,2-A ]PYRIDIN-3-YL)-THIAZOL-2-YLAMINE
4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(2-Méthylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
436099-84-2 [RN]
121608-80-8 [RN]
2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethanamine
2-ylamine
4-(2-methylH-imidazo[1,2-a]pyridin-3-yl)thiazol-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00393397 [DBID]
ZINC04135701 [DBID]

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: 1.784
Molar Refractivity: 65.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.04
ACD/KOC (pH 5.5): 102.59
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.59
ACD/KOC (pH 7.4): 133.99
Polar Surface Area: 84 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 63.8±7.0 dyne/cm
Molar Volume: 154.8±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-009  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  100.2
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  921.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.682E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -13.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4588
   Biowin2 (Non-Linear Model)     :   0.1692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0481
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2907
 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):  6.27E-005 Pa (4.7E-007 mm Hg)
  Log Koa (Koawin est  ): 16.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0479 
       Octanol/air (Koa) model:  9.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8658 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1010
      Log Koc:  3.004 

 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 = 1.537 (BCF = 34.42)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.847E+012  hours   (7.697E+010 days)
    Half-Life from Model Lake : 2.015E+013  hours   (8.396E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.26e-008       3.38         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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