ChemSpider 2D Image | N1-(4-(2-Methylimidazo[1,2-a]pyridin-3-yl) | C17H15N5S

N1-(4-(2-Methylimidazo[1,2-a]pyridin-3-yl)

  • Molecular FormulaC17H15N5S
  • Average mass321.400 Da
  • Monoisotopic mass321.104828 Da
  • ChemSpider ID2138478

More details:

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

1,4-Benzenediamine, N1-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-thiazolyl]- [ACD/Index Name]
N-[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-1,4-benzenediamine [ACD/IUPAC Name]
N-[4-(2-Méthylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-1,4-benzènediamine [French] [ACD/IUPAC Name]
N-[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N1-(4-(2-Methylimidazo[1,2-a]pyridin-3-yl)
(4-aminophenyl)[4-(2-methyl(4-hydroimidazo[1,2-a]pyridin-3-yl))(1,3-thiazol-2-yl)]amine
315703-67-4 [RN]
4-N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,4-diamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL511583/
N-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-yl]-benzene-1,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01247335 [DBID]
ZINC03877871 [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: 1.757
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 13.44
ACD/KOC (pH 5.5): 198.09
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.43
ACD/KOC (pH 7.4): 301.09
Polar Surface Area: 96 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 227.5±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-012  (Modified Grain method)
    Subcooled liquid VP: 9.84E-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):  6.971
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.263 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 :   9.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -17.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1817
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1442  (months      )
   Biowin4 (Primary Survey Model) :   3.0987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4440
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9502
 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):  1.31E-007 Pa (9.84E-010 mm Hg)
  Log Koa (Koawin est  ): 21.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.9 
       Octanol/air (Koa) model:  2.86E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.8811 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.325 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 2.113 (BCF = 129.7)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+016  hours   (4.663E+014 days)
    Half-Life from Model Lake : 1.221E+017  hours   (5.086E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       6.44e-010       0.944        1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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