ChemSpider 2D Image | 6-Chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde | C16H13ClN2O

6-Chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID3902654

More details:






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

6-Chlor-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-carbaldehyd [German] [ACD/IUPAC Name]
6-Chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde [ACD/IUPAC Name]
6-Chloro-2-(3,4-diméthylphényl)imidazo[1,2-a]pyridine-3-carbaldéhyde [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-3-carboxaldehyde, 6-chloro-2-(3,4-dimethylphenyl)- [ACD/Index Name]
881041-15-2 [RN]
MFCD06653458 [MDL number]
QA-7427

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

ZINC04237772 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 80.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 601.65
ACD/KOC (pH 5.5): 3395.75
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 602.24
ACD/KOC (pH 7.4): 3399.08
Polar Surface Area: 34 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 225.0±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  0.8389
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2359  (months      )
   Biowin4 (Primary Survey Model) :   3.3312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4148
   Biowin6 (MITI Non-Linear Model):   0.1377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7597
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 14.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4186 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3640
      Log Koc:  3.561 

 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 = 3.135 (BCF = 1366)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+008  hours   (1.056E+007 days)
    Half-Life from Model Lake : 2.764E+009  hours   (1.151E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000118        7.25         1000       
   Water     6.23            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.48e+003 hr




                    

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