ChemSpider 2D Image | 4-{[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol | C18H16N4OS

4-{[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol

  • Molecular FormulaC18H16N4OS
  • Average mass336.411 Da
  • Monoisotopic mass336.104492 Da
  • ChemSpider ID2152372

More details:

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

4-{[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol [German] [ACD/IUPAC Name]
4-{[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol [ACD/IUPAC Name]
4-{[4-(2,7-Diméthylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-2-thiazolyl]amino]- [ACD/Index Name]
4-(4-(2,7-dimethylH-imidazo[1,2-a]pyridin-3-yl)thiazol-2-ylamino)phenol
4-[[4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenol
4-[4-(2,7-Dimethyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-phenol
4-{[4-(2,7-dimethyl-4-hydroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468650/

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

BAS 02393831 [DBID]
EU-0009731 [DBID]
ZINC04094796 [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: 1.726
Molar Refractivity: 96.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 20.38
ACD/KOC (pH 5.5): 185.07
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 106.44
ACD/KOC (pH 7.4): 966.36
Polar Surface Area: 91 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 243.3±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-013  (Modified Grain method)
    Subcooled liquid VP: 7.51E-011 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):  0.554
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.773E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -17.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5788
   Biowin2 (Non-Linear Model)     :   0.1662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2275  (months      )
   Biowin4 (Primary Survey Model) :   3.1566  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2335
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8680
 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):  1E-008 Pa (7.51E-011 mm Hg)
  Log Koa (Koawin est  ): 22.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  300 
       Octanol/air (Koa) model:  1.36E+010 
   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 = 233.6354 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 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    :  1.117E+005
      Log Koc:  5.048 

 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 = 3.024 (BCF = 1057)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.521E+016  hours   (1.467E+015 days)
    Half-Life from Model Lake : 3.841E+017  hours   (1.6E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       2.37e-009       1.1          1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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