Ethyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate C11H12N2O2 structure

C11H12N2O2 structure
Molecular Formula C11H12N2O2
Average mass 204.225 Da
Density 1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 57.0±0.5 cm3
Polarizability 22.6±0.5 10-24cm3
Surface Tension 42.0±7.0 dyne/cm
Molar Volume 170.2±7.0 cm3
  • 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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