ChemSpider 2D Image | 6-Bromoimidazo[1,2-a]pyridine | C7H5BrN2

6-Bromoimidazo[1,2-a]pyridine

  • Molecular FormulaC7H5BrN2
  • Average mass197.032 Da
  • Monoisotopic mass195.963608 Da
  • ChemSpider ID2074424

More details:

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

6188-23-4 [RN]
6-Bromimidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
6-Bromoimidazo[1,2-a]pyridine [ACD/IUPAC Name]
6-Bromoimidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine, 6-bromo- [ACD/Index Name]
MFCD06496200 [MDL number]
T56 AN DNJ HE [WLN]
[6188-23-4] [RN]
105434-90-0 [RN]
4-(4'-Cyanophenyl)-1-N-Boc-aniline
More...

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

604009-01-0, 6188-23-4 [DBID]
CCRIS 4693 [DBID]
ZINC03884295 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H34453
      26-36/37 Alfa Aesar H34453
      H302-H315-H319-H335 Alfa Aesar H34453
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H34453
      Warning Alfa Aesar H34453
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H34453

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: 1.688
Molar Refractivity: 44.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 9.71
ACD/KOC (pH 5.5): 161.24
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.45
ACD/KOC (pH 7.4): 223.35
Polar Surface Area: 17 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 116.1±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00018  (Modified Grain method)
    Subcooled liquid VP: 0.000858 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):  246.8
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  555.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -6.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.1874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3338
   Biowin6 (MITI Non-Linear Model):   0.2574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.114 Pa (0.000858 mm Hg)
  Log Koa (Koawin est  ): 9.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  0.000298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000946 
       Mackay model           :  0.00209 
       Octanol/air (Koa) model:  0.0233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6622 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 1.341 (BCF = 21.93)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.132E+004  hours   (3805 days)
    Half-Life from Model Lake : 9.963E+005  hours   (4.151E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0625          11.3         1000       
   Water     15.7            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement