ChemSpider 2D Image | 3-Formyl-2-phenylimidazo[1,2-a]pyridine | C14H10N2O

3-Formyl-2-phenylimidazo[1,2-a]pyridine

  • Molecular FormulaC14H10N2O
  • Average mass222.242 Da
  • Monoisotopic mass222.079315 Da
  • ChemSpider ID717252

More details:

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

2-phenyl-3-imidazo[1,2-a]pyridinecarboxaldehyde
2-Phenylimidazo[1,2-a]pyridin-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Phenylimidazo[1,2-a]pyridine-3-carbaldehyde [ACD/IUPAC Name]
2-Phénylimidazo[1,2-a]pyridine-3-carbaldéhyde [French] [ACD/IUPAC Name]
3672-39-7 [RN]
3-Formyl-2-phenylimidazo[1,2-a]pyridine
Imidazo[1,2-a]pyridine-3-carboxaldehyde, 2-phenyl- [ACD/Index Name]
[3672-39-7] [RN]
2-phenyl-4-hydroimidazo[1,2-a]pyridine-3-carbaldehyde
2-phenylimidazo(1,2-a)pyridine-3-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-776/13771641 [DBID]
CCRIS 4693 [DBID]
MFCD00964691 [DBID]
ZINC00337535 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 67.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.70
ACD/KOC (pH 5.5): 969.02
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.22
ACD/KOC (pH 7.4): 1001.33
Polar Surface Area: 34 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 185.2±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.87E-006 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):  57.05
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.706E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -9.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0545
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7524  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5363
   Biowin6 (MITI Non-Linear Model):   0.4836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3180
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000249 Pa (1.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  2.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.303 
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6562 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  839.3
      Log Koc:  2.924 

 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 = 1.796 (BCF = 62.56)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+008  hours   (8.399E+006 days)
    Half-Life from Model Lake : 2.199E+009  hours   (9.163E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.000117        7            1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.435           3.24e+003    0          
     Persistence Time: 780 hr

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