ChemSpider 2D Image | 7-Methyl-2-phenylimidazo[1,2-a]pyridine-3-carbaldehyde | C15H12N2O

7-Methyl-2-phenylimidazo[1,2-a]pyridine-3-carbaldehyde

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID2040737

More details:

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

300708-60-5 [RN]
7-Methyl-2-phenylimidazo[1,2-a]pyridin-3-carbaldehyd [German] [ACD/IUPAC Name]
7-Methyl-2-phenylimidazo[1,2-a]pyridine-3-carbaldehyde [ACD/IUPAC Name]
7-Methyl-2-phenyl-imidazo[1,2-a]pyridine-3-carbaldehyde
7-Méthyl-2-phénylimidazo[1,2-a]pyridine-3-carbaldéhyde [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-3-carboxaldehyde, 7-methyl-2-phenyl- [ACD/Index Name]
7-methyl-2-phenyl-4-hydroimidazo[1,2-a]pyridine-3-carbaldehyde
7-Methyl-2-phenyl-imidazo[1,2-a]pyridine-3-
carbaldehyde
FS-6241
More...

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

MFCD00964682 [DBID]
ZINC01527449 [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: 1.634
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 63.56
ACD/KOC (pH 5.5): 653.83
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.74
ACD/KOC (pH 7.4): 748.25
Polar Surface Area: 34 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 200.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-008  (Modified Grain method)
    Subcooled liquid VP: 9.71E-007 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):  16.34
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.298E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -9.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1025
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5278
   Biowin6 (MITI Non-Linear Model):   0.4296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0416
 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):  0.000129 Pa (9.71E-007 mm Hg)
  Log Koa (Koawin est  ): 13.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  7.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7233 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1359
      Log Koc:  3.133 

 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 = 2.218 (BCF = 165.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+008  hours   (7.861E+006 days)
    Half-Life from Model Lake : 2.058E+009  hours   (8.576E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       7.19e-005       5.16         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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