ChemSpider 2D Image | 2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde | C15H12N2O2

2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde

  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID621408

More details:






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

2-(4-Methoxyphenyl)imidazo[1,2-a]pyridin-3-carbaldehyd [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde [ACD/IUPAC Name]
2-(4-Méthoxyphényl)imidazo[1,2-a]pyridine-3-carbaldéhyde [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-3-carboxaldehyde, 2-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-methoxyphenyl)-4-hydroimidazo[1,2-a]pyridine-3-carbaldehyde
2-(4-Methoxy-phenyl)-imidazo[1,2-a]pyridine-3-
2-(4-METHOXY-PHENYL)-IMIDAZO[1,2-A]PYRIDINE-3-CARBALDEHYDE
2-(4-Methoxy-phenyl)-imidazo[1,2-a]pyridine-3-carboxaldehyde
426239-77-2 [RN]
carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3001/0126409 [DBID]
MFCD02637969 [DBID]
MLS000666576 [DBID]
SMR000268903 [DBID]
ZINC00105278 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 73.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 52.51
ACD/KOC (pH 5.5): 581.68
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.10
ACD/KOC (pH 7.4): 621.49
Polar Surface Area: 44 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 207.0±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  33.39
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0440
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6344
   Biowin6 (MITI Non-Linear Model):   0.5719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2937
 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):  6.51E-005 Pa (4.88E-007 mm Hg)
  Log Koa (Koawin est  ): 14.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0461 
       Octanol/air (Koa) model:  49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4609 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  597.4
      Log Koc:  2.776 

 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 = 1.859 (BCF = 72.2)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.633E+009  hours   (1.514E+008 days)
    Half-Life from Model Lake : 3.963E+010  hours   (1.651E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       6.11e-006       5.19         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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