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Search term: XPOOAFBBNVKPCQ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Ethyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate | C11H12N2O2

Ethyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID717322

More details:






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

5-Méthylimidazo[1,2-a]pyridine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
67625-35-8 [RN]
Ethyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate [ACD/IUPAC Name]
Ethyl-5-methylimidazo[1,2-a]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-2-carboxylic acid, 5-methyl-, ethyl ester [ACD/Index Name]
[67625-35-8]
5-Methylimidazo[1,2-a]pyridine-2-carboxylic acid [ACD/IUPAC Name]
5-Methylimidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
5-Methyl-imidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
'67625-35-8
More...

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

MFCD02186029 [DBID]
AQ-776/42801195 [DBID]
CCRIS 4693 [DBID]
ZINC00337662 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06318]
    • Safety:

      20/21/22 Novochemy [NC-06318]
      20/21/36/37/39 Novochemy [NC-06318]
      GHS07; GHS09 Novochemy [NC-06318]
      H332; H403 Novochemy [NC-06318]
      IRRITANT Matrix Scientific 024578
      Irritant SynQuest 4H23-1-0K
      P309+P311; P211; P242 Novochemy [NC-06318]
      Warning Novochemy [NC-06318]
      Xn Novochemy [NC-06318]

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: 1.585
Molar Refractivity: 57.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.66
ACD/KOC (pH 5.5): 269.77
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.12
ACD/KOC (pH 7.4): 276.75
Polar Surface Area: 44 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 170.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-006  (Modified Grain method)
    Subcooled liquid VP: 7.72E-005 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):  234.2
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  440.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -8.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8792
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5725
   Biowin6 (MITI Non-Linear Model):   0.5775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2009
 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):  0.0103 Pa (7.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.49 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2050 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.3
      Log Koc:  2.188 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.328 (BCF = 21.3)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.928E+006  hours   (1.637E+005 days)
    Half-Life from Model Lake : 4.285E+007  hours   (1.786E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00385         13.4         1000       
   Water     18.1            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 759 hr




                    

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