ChemSpider 2D Image | Bamaluzole | C14H12ClN3O

Bamaluzole

  • Molecular FormulaC14H12ClN3O
  • Average mass273.718 Da
  • Monoisotopic mass273.066895 Da
  • ChemSpider ID2342913

More details:






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

1H-Imidazo(4,5-c)pyridine, 4-((2-chlorophenyl)methoxy)-1-methyl
1H-Imidazo[4,5-c]pyridine, 4-[(2-chlorophenyl)methoxy]-1-methyl- [ACD/Index Name]
4-((0-Chlorobenzyl)oxy)-1-methyl-1H-imidazo[4,5-c]pyridine
4-((2-Chlorobenzyl)oxy)-1-methyl-1H-imidazo[4,5-c]pyridine
4-[(2-Chlorbenzyl)oxy]-1-methyl-1H-imidazo[4,5-c]pyridin [German] [ACD/IUPAC Name]
4-[(2-Chlorobenzyl)oxy]-1-methyl-1H-imidazo[4,5-c]pyridine [ACD/IUPAC Name]
4-[(2-Chlorobenzyl)oxy]-1-méthyl-1H-imidazo[4,5-c]pyridine [French] [ACD/IUPAC Name]
87034-87-5 [RN]
Bamaluzole [INN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.5±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 75.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 299.83
ACD/KOC (pH 5.5): 2033.67
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.27
ACD/KOC (pH 7.4): 2138.35
Polar Surface Area: 40 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 207.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  13.46
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.208E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5667
   Biowin2 (Non-Linear Model)     :   0.3440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1015
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1431
 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):  0.000131 Pa (9.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.0794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5045 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8627
      Log Koc:  3.936 

 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 = 2.106 (BCF = 127.5)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.935E+006  hours   (1.223E+005 days)
    Half-Life from Model Lake : 3.202E+007  hours   (1.334E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00466         1.24         1000       
   Water     12              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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