ChemSpider 2D Image | (6-Chloroimidazo[1,2-a]pyridin-2-yl)[4-(4-chlorophenyl)-1-piperazinyl]methanone | C18H16Cl2N4O

(6-Chloroimidazo[1,2-a]pyridin-2-yl)[4-(4-chlorophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC18H16Cl2N4O
  • Average mass375.252 Da
  • Monoisotopic mass374.070129 Da
  • ChemSpider ID21366599

More details:

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

(6-Chlorimidazo[1,2-a]pyridin-2-yl)[4-(4-chlorphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(6-Chloroimidazo[1,2-a]pyridin-2-yl)[4-(4-chlorophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(6-Chloroimidazo[1,2-a]pyridin-2-yl)[4-(4-chlorophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (6-chloroimidazo[1,2-a]pyridin-2-yl)[4-(4-chlorophenyl)-1-piperazinyl]- [ACD/Index Name]
(6-chloroimidazo[1,2-a]pyridin-2-yl)[4-(4-chlorophenyl)piperazin-1-yl]methanone
(6-chloroimidazo[1,2-a]pyridin-2-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
(6-Chloro-imidazo[1,2-a]pyridin-2-yl)-[4-(4-chloro-phenyl)-piperazin-1-yl]-methanone
1010876-39-7 [RN]
6-chloro-2-{[4-(4-chlorophenyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyridine
6-chloro-2-{[4-(4-chlorophenyl)piperazin-1-yl]carbonyl}imidazo[1,2-a]pyridine
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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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.694
    Molar Refractivity: 100.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 105.12
    ACD/KOC (pH 5.5): 970.06
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.76
    ACD/KOC (pH 7.4): 985.18
    Polar Surface Area: 41 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 261.3±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-009 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):  1.256
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.835E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -15.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2089
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2055
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8547
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 19.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  4.97E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6914 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4140
      Log Koc:  3.617 

 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 = 2.491 (BCF = 310)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.791E+013  hours   (2.83E+012 days)
    Half-Life from Model Lake : 7.409E+014  hours   (3.087E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.78e-008       2.6          1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.42            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

    Click to predict properties on the Chemicalize site


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