ChemSpider 2D Image | Methyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate | C9H7BrN2O2

Methyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate

  • Molecular FormulaC9H7BrN2O2
  • Average mass255.068 Da
  • Monoisotopic mass253.969086 Da
  • ChemSpider ID17338868

More details:

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

354548-08-6 [RN]
6-Bromoimidazo[1,2-a]pyridine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
6-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid methyl ester
Imidazo[1,2-a]pyridine-2-carboxylic acid, 6-bromo-, methyl ester [ACD/Index Name]
Methyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate [ACD/IUPAC Name]
Methyl-6-bromimidazo[1,2-a]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
MFCD01648244 [MDL number]
[354548-08-6] [RN]
AC1Q43QG
AGN-PC-00UM65
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 55.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 21.00
    ACD/KOC (pH 5.5): 307.59
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 21.00
    ACD/KOC (pH 7.4): 307.62
    Polar Surface Area: 44 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 151.4±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-006  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  167
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.903E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -8.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6900
   Biowin2 (Non-Linear Model)     :   0.8567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4971
   Biowin6 (MITI Non-Linear Model):   0.4038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  0.00681 Pa (5.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  0.032 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2939 E-12 cm3/molecule-sec
      Half-Life =     2.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.95
      Log Koc:  1.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.214 (BCF = 16.37)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+007  hours   (6.717E+005 days)
    Half-Life from Model Lake : 1.759E+008  hours   (7.328E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.00049         59.8         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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