ChemSpider 2D Image | 2-Phenylimidazo[1,2-a]pyridine-3-carboxylic acid | C14H10N2O2

2-Phenylimidazo[1,2-a]pyridine-3-carboxylic acid

  • Molecular FormulaC14H10N2O2
  • Average mass238.241 Da
  • Monoisotopic mass238.074234 Da
  • ChemSpider ID2018789

More details:






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

123533-41-5 [RN]
2-Phenylimidazo[1,2-a]pyridin-3-carbonsäure [German] [ACD/IUPAC Name]
2-Phenylimidazo[1,2-a]pyridine-3-carboxylic acid [ACD/IUPAC Name]
Acide 2-phénylimidazo[1,2-a]pyridine-3-carboxylique [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-3-carboxylic acid, 2-phenyl- [ACD/Index Name]
[123533-41-5]
'123533-41-5
2-pheny-1H-imidazo[1,2-a]pyridine-3-carboxylic acid
2-phenyl-4-hydroimidazo[1,2-a]pyridine-3-carboxylic acid
2-phenylimidazo(1,2-a)pyridine-3-carboxylic acid
More...

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

MFCD00269226 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-08231]
    • Safety:

      20/21/22 Novochemy [NC-08231]
      20/21/36/37/39 Novochemy [NC-08231]
      26-37 Alfa Aesar H50236
      36/37/38 Alfa Aesar H50236
      GHS07; GHS09 Novochemy [NC-08231]
      H315-H319-H335 Alfa Aesar H50236
      H332; H403 Novochemy [NC-08231]
      Irritant SynQuest 4H21-1-H8, 68879
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50236
      P301+P310; P337+P313 Novochemy [NC-08231]
      R52/53 Novochemy [NC-08231]
      Warning Alfa Aesar H50236
      Warning Novochemy [NC-08231]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50236

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 68.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.72
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.67
Polar Surface Area: 55 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 182.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-007 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):  33.87
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.480E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -11.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9391
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4543
   Biowin6 (MITI Non-Linear Model):   0.3045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4610
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 15.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6539 E-12 cm3/molecule-sec
      Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  372.3
      Log Koc:  2.571 

 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: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.589E+010  hours   (1.079E+009 days)
    Half-Life from Model Lake : 2.825E+011  hours   (1.177E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       4.62e-006       15.4         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.601           3.24e+003    0          
     Persistence Time: 783 hr




                    

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