ChemSpider 2D Image | 3-ACETYL-2-METHYLIMIDAZO[1,2-A]PYRIDINE | C10H10N2O

3-ACETYL-2-METHYLIMIDAZO[1,2-A]PYRIDINE

  • Molecular FormulaC10H10N2O
  • Average mass174.199 Da
  • Monoisotopic mass174.079315 Da
  • ChemSpider ID2016950

More details:






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

1-(2-Methylimidazo[1,2-a]pyridin-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methylimidazo[1,2-a]pyridin-3-yl)ethanone [ACD/IUPAC Name]
1-(2-Méthylimidazo[1,2-a]pyridin-3-yl)éthanone [French] [ACD/IUPAC Name]
29096-60-4 [RN]
3-ACETYL-2-METHYLIMIDAZO[1,2-A]PYRIDINE
Ethanone, 1-(2-methylimidazo[1,2-a]pyridin-3-yl)- [ACD/Index Name]
MFCD00665892 [MDL number]
[29096-60-4]
1-(2-methyl-3-imidazo<1,2-a>pyridyl)-1-ethanone
1-(2-methylimidazo[1,2-a]pyridin-3-yl)-1-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MLS000089898 [DBID]
SMR000024516 [DBID]
ZINC03880890 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-03688] , [NC-36829]
    • Safety:

      20/21/22 Novochemy [NC-03688] , [NC-36829]
      20/21/36/37/39 Novochemy [NC-03688] , [NC-36829]
      GHS07; GHS09 Novochemy [NC-03688] , [NC-36829]
      H332; H403 Novochemy [NC-03688] , [NC-36829]
      Harmful/Irritant SynQuest 4H56-1-7E
      IRRITANT Matrix Scientific 073050
      Irritant SynQuest 4H56-1-7E, 62461
      P309+P311; P211; P242 Novochemy [NC-03688] , [NC-36829]
      R52/53 Novochemy [NC-03688] , [NC-36829]
      Warning Novochemy [NC-03688] , [NC-36829]

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: 1.608
Molar Refractivity: 51.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.20
ACD/KOC (pH 5.5): 105.56
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.66
ACD/KOC (pH 7.4): 135.12
Polar Surface Area: 34 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 147.5±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000177 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):  1176
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.931E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -8.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7261
   Biowin2 (Non-Linear Model)     :   0.6591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3864
   Biowin6 (MITI Non-Linear Model):   0.2968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3889
 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):  0.0236 Pa (0.000177 mm Hg)
  Log Koa (Koawin est  ): 10.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00457 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1582 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.88
      Log Koc:  1.707 

 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 = -0.009 (BCF = 0.98)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+007  hours   (7.092E+005 days)
    Half-Life from Model Lake : 1.857E+008  hours   (7.737E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.000439        6.39         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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