ChemSpider 2D Image | 6-bromo-1,3-dimethyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one | C8H8BrN3O

6-bromo-1,3-dimethyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

  • Molecular FormulaC8H8BrN3O
  • Average mass242.073 Da
  • Monoisotopic mass240.985062 Da
  • ChemSpider ID578597

More details:

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

234771-64-3 [RN]
2H-Imidazo[4,5-b]pyridin-2-one, 6-bromo-1,3-dihydro-1,3-dimethyl- [ACD/Index Name]
6-Brom-1,3-dimethyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-on [German] [ACD/IUPAC Name]
6-Bromo-1,3-dimethyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [ACD/IUPAC Name]
6-Bromo-1,3-diméthyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [French] [ACD/IUPAC Name]
6-bromo-1,3-dimethyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
6-Bromo-1,3-dimethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
MFCD00223330

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

MLS000039928 [DBID]
SMR000046172 [DBID]
ZINC02453935 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 321.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 148.4±24.6 °C
Index of Refraction: 1.623
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.64
ACD/KOC (pH 5.5): 188.78
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.70
ACD/KOC (pH 7.4): 189.82
Polar Surface Area: 36 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 146.5±3.0 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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000277 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):  7283
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8139.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -5.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5861
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1082
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0019
 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):  0.0369 Pa (0.000277 mm Hg)
  Log Koa (Koawin est  ): 6.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-005 
       Octanol/air (Koa) model:  4.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00293 
       Mackay model           :  0.00646 
       Octanol/air (Koa) model:  3.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3624 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.303 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.737100 E-17 cm3/molecule-sec
      Half-Life =     1.555 Days (at 7E11 mol/cm3)
      Half-Life =     37.314 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00469 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.1
      Log Koc:  2.236 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+004  hours   (645.6 days)
    Half-Life from Model Lake : 1.692E+005  hours   (7048 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.392           9.42         1000       
   Water     48.1            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 727 hr

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