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ChemSpider 2D Image | Imidazo[1,2-b]pyridazin-6-ol | C6H5N3O

Imidazo[1,2-b]pyridazin-6-ol

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID14285021

More details:

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

57470-54-9 [RN]
Imidazo[1,2-b]pyridazin-6(5H)-on [German] [ACD/IUPAC Name]
Imidazo[1,2-b]pyridazin-6(5H)-one [ACD/Index Name] [ACD/IUPAC Name]
Imidazo[1,2-b]pyridazin-6(5H)-one [French] [ACD/IUPAC Name]
Imidazo[1,2-b]pyridazin-6-ol [ACD/Index Name] [ACD/IUPAC Name]
Imidazo[1,2-b]pyridazin-6-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
Imidazo[1,2-b]pyridazin-6-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD11040161 [MDL number]
[57470-54-9] [RN]
5H,6H-imidazo[1,2-b]pyridazin-6-one
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.739
    Molar Refractivity: 36.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.25
    ACD/LogD (pH 7.4): -0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.81
    Polar Surface Area: 50 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 66.9±7.0 dyne/cm
    Molar Volume: 89.4±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-006  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  1.439e+004
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3445e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.596E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -10.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3390
   Biowin6 (MITI Non-Linear Model):   0.2539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4982
 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):  0.00579 Pa (4.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.000832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0184 
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  0.0624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1256 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.01
      Log Koc:  1.432 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.845E+008  hours   (1.602E+007 days)
    Half-Life from Model Lake : 4.195E+009  hours   (1.748E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.26e-005       3.97         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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