ChemSpider 2D Image | 4-{[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol | C17H14N4OS

4-{[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol

  • Molecular FormulaC17H14N4OS
  • Average mass322.384 Da
  • Monoisotopic mass322.088837 Da
  • ChemSpider ID2381745

More details:

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

4-{[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol [German] [ACD/IUPAC Name]
4-{[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol [ACD/IUPAC Name]
4-{[4-(2-Méthylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-thiazolyl]amino]- [ACD/Index Name]
315703-60-7 [RN]
4-(4-(2-methylH-imidazo[1,2-a]pyridin-3-yl)thiazol-2-ylamino)phenol
4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenol
4-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-phenol
4-{[4-(2-methyl-4-hydroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513846/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01247256 [DBID]
EU-0076466 [DBID]
ZINC04007953 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.743
Molar Refractivity: 92.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 61.69
ACD/KOC (pH 5.5): 621.77
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.70
ACD/KOC (pH 7.4): 783.17
Polar Surface Area: 91 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 228.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-013  (Modified Grain method)
    Subcooled liquid VP: 1.58E-010 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):  1.97
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -17.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5308
   Biowin2 (Non-Linear Model)     :   0.1202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2250
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5917
 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):  2.11E-008 Pa (1.58E-010 mm Hg)
  Log Koa (Koawin est  ): 22.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  4.25E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.8985 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.895E+004
      Log Koc:  4.839 

 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 = 2.603 (BCF = 400.5)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.809E+016  hours   (1.587E+015 days)
    Half-Life from Model Lake : 4.155E+017  hours   (1.731E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       1.7e-009        1.45         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.85            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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