ChemSpider 2D Image | 4-{6-[5-(4-Methyl-1-piperazinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1,3-benzoxazol-2(3H)-ylidene}-2,5-cyclohexadien-1-one | C24H22N6O2

4-{6-[5-(4-Methyl-1-piperazinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1,3-benzoxazol-2(3H)-ylidene}-2,5-cyclohexadien-1-one

  • Molecular FormulaC24H22N6O2
  • Average mass426.470 Da
  • Monoisotopic mass426.180420 Da
  • ChemSpider ID4589094

More details:

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

2,5-Cyclohexadien-1-one, 4-[6-[5-(4-methyl-1-piperazinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2(3H)-benzoxazolylidene]- [ACD/Index Name]
4-{6-[5-(4-Methyl-1-piperazinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1,3-benzoxazol-2(3H)-yliden}-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-{6-[5-(4-Methyl-1-piperazinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1,3-benzoxazol-2(3H)-ylidene}-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-{6-[5-(4-Méthyl-1-pipérazinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1,3-benzoxazol-2(3H)-ylidène}-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
126824-07-5 [RN]
126898-32-6 [RN]
4-(5-(5-(4-METHYL-(PIPERAZIN-1-YL))-1H-IMIDAZO[4,5-B](PYRIDIN-2-YL))-2-BENZOXAZOLYL)PHENOL
4-(5-(5-(4-methyl-1-piperazinyl)-1H-imidazo(4,5-b)pyridin-2-yl)-2-benzoxazolyl)phenol
4-(6-(5-(4-Methyl-1-piperazinyl)-1H-imidazo(4,5-b)pyridin-2-yl)-2-benzoxazolyl)phenol
B2-Hoe-33258
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 645.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.0±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 120.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 98.43
Polar Surface Area: 86 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 305.6±3.0 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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-017  (Modified Grain method)
    Subcooled liquid VP: 1.12E-013 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):  398
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3917.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -20.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0390
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5316  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6029  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4259
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1362
 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):  1.49E-011 Pa (1.12E-013 mm Hg)
  Log Koa (Koawin est  ): 22.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       Octanol/air (Koa) model:  6.22E+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 = 420.2414 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.325 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   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    :  3.551E+004
      Log Koc:  4.550 

 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 = 0.859 (BCF = 7.231)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+019  hours   (4.988E+017 days)
    Half-Life from Model Lake : 1.306E+020  hours   (5.442E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       8.56e-009       0.558        1000       
   Water     22.8            4.32e+003    1000       
   Soil      77.1            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.06e+003 hr

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