ChemSpider 2D Image | Ethyl 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylate | C12H14N2O2

Ethyl 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylate

  • Molecular FormulaC12H14N2O2
  • Average mass218.252 Da
  • Monoisotopic mass218.105530 Da
  • ChemSpider ID2018086

More details:






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

2,6-Diméthylimidazo[1,2-a]pyridine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
81438-51-9 [RN]
Ethyl 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylate [ACD/IUPAC Name]
ethyl 2-methyl 5-methyl-1H-imidazo[1,2-a]pyridine-3-carboxylate
Ethyl-2,6-dimethylimidazo[1,2-a]pyridin-3-carboxylat [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-3-carboxylic acid, 2,6-dimethyl-, ethyl ester [ACD/Index Name]
[81438-51-9]
ethyl 2,6-dimethyl-4-hydroimidazo[1,2-a]pyridine-3-carboxylate
Ethyl 2,6-Dimethylimidazo[1,2-A]Pyridine-3 -Carboxylate
ETHYL2,6-DIMETHYLIMIDAZO(1,2-A)PYRIDINE-3-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000539505 [DBID]
SMR000125163 [DBID]
ZINC02508420 [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: 1.577
Molar Refractivity: 61.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 19.64
ACD/KOC (pH 5.5): 254.43
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.11
ACD/KOC (pH 7.4): 415.96
Polar Surface Area: 44 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 185.4±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-006  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  67.45
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -8.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9272
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5640
   Biowin6 (MITI Non-Linear Model):   0.5237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0755
 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):  0.00544 Pa (4.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000551 
       Octanol/air (Koa) model:  0.0386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0423 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0740 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  255.1
      Log Koc:  2.407 

 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 = 1.750 (BCF = 56.21)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.681E+006  hours   (1.534E+005 days)
    Half-Life from Model Lake : 4.015E+007  hours   (1.673E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0018          7.76         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.421           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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