ChemSpider 2D Image | Imidazo[1,2-a]pyridin-3-ylacetic acid | C9H8N2O2

Imidazo[1,2-a]pyridin-3-ylacetic acid

  • Molecular FormulaC9H8N2O2
  • Average mass176.172 Da
  • Monoisotopic mass176.058578 Da
  • ChemSpider ID78737

More details:






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

Acide imidazo[1,2-a]pyridin-3-ylacétique [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-3-ylacetic acid [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-3-ylessigsäure [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-3-acetic acid [ACD/Index Name]
(3-Imidazo(1,2-a)pyridine)acetic acid
17745-04-9 [RN]
2-(imidazo[1,2-a]pyridin-3-yl)acetic acid
2-(Imidazo[1,2-a]pyridin-3-yl)aceticacid
2-imidazo[1,2-a]pyridin-3-ylacetic acid
6200-60-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0779907 [DBID]
MFCD01720477 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 47.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 130.5±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  1.358e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8057.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.731E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -11.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.8491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0996  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3546
   Biowin6 (MITI Non-Linear Model):   0.2790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4239
 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):  0.00315 Pa (2.36E-005 mm Hg)
  Log Koa (Koawin est  ): 12.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000953 
       Octanol/air (Koa) model:  0.514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0333 
       Mackay model           :  0.0709 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9326 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.44
      Log Koc:  1.242 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.201E+009  hours   (1.75E+008 days)
    Half-Life from Model Lake : 4.583E+010  hours   (1.909E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.21e-006       4.21         1000       
   Water     32.7            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr




                    

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