ChemSpider 2D Image | imidazo(1,2-a)pyridine | C7H6N2

imidazo(1,2-a)pyridine

  • Molecular FormulaC7H6N2
  • Average mass118.136 Da
  • Monoisotopic mass118.053101 Da
  • ChemSpider ID71293

More details:






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

274-76-0 [RN]
imidazo(1,2-a)pyridine
Imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine [ACD/Index Name] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine [French] [ACD/Index Name] [ACD/IUPAC Name]
imidazo[2,1-b]pyridine
MFCD00005553 [MDL number]
[274-76-0]
1704065-45-1 [RN]
1-Azaindolizine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G18ZBV2HXA [DBID]
275778_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:G18ZBV2HXA [DBID]
UNII-G18ZBV2HXA [DBID]
ZINC00409233 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 36.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.55
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 71.74
Polar Surface Area: 17 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 103.4±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00329  (Modified Grain method)
    Subcooled liquid VP: 0.00692 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):  3197
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1963.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -6.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4100
   Biowin6 (MITI Non-Linear Model):   0.4591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.923 Pa (0.00692 mm Hg)
  Log Koa (Koawin est  ): 7.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-006 
       Octanol/air (Koa) model:  1.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000117 
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  0.00122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 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 = 0.656 (BCF = 4.526)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+004  hours   (1173 days)
    Half-Life from Model Lake : 3.073E+005  hours   (1.28E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.285           7.13         1000       
   Water     29              360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 546 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00329  (Modified Grain method)
    Subcooled liquid VP: 0.00692 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):  3197
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1963.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -6.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4100
   Biowin6 (MITI Non-Linear Model):   0.4591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.923 Pa (0.00692 mm Hg)
  Log Koa (Koawin est  ): 7.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-006 
       Octanol/air (Koa) model:  1.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000117 
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  0.00122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 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 = 0.656 (BCF = 4.526)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+004  hours   (1173 days)
    Half-Life from Model Lake : 3.073E+005  hours   (1.28E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.285           7.13         1000       
   Water     29              360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 546 hr




                    

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