ChemSpider 2D Image | 6-Chloroimidazo[1,2-b]pyridazine-3-carbaldehyde | C7H4ClN3O

6-Chloroimidazo[1,2-b]pyridazine-3-carbaldehyde

  • Molecular FormulaC7H4ClN3O
  • Average mass181.579 Da
  • Monoisotopic mass181.004288 Da
  • ChemSpider ID9621556

More details:

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

154578-26-4 [RN]
6-Chlorimidazo[1,2-b]pyridazin-3-carbaldehyd [German] [ACD/IUPAC Name]
6-Chloroimidazo[1,2-b]pyridazine-3-carbaldehyde [ACD/IUPAC Name]
6-Chloroimidazo[1,2-b]pyridazine-3-carbaldéhyde [French] [ACD/IUPAC Name]
6-Chloroimidazo[1,2-b]pyridazine-3-carboxaldehyde
Imidazo[1,2-b]pyridazine-3-carboxaldehyde, 6-chloro- [ACD/Index Name]
MFCD11044762 [MDL number]
[154578-26-4] [RN]
2434-56-2 [RN]
6-CHLORO-IMIDAZO[1,2-B]PYRIDAZINE-3-carbaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.716
    Molar Refractivity: 45.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 2.41
    ACD/KOC (pH 5.5): 65.26
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 2.41
    ACD/KOC (pH 7.4): 65.27
    Polar Surface Area: 47 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 62.4±7.0 dyne/cm
    Molar Volume: 115.0±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 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):  6269
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7633
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6142
   Biowin6 (MITI Non-Linear Model):   0.5420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2701
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 8.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  7.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.00562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5460 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.144 (BCF = 1.393)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.373E+005  hours   (3.072E+004 days)
    Half-Life from Model Lake : 8.044E+006  hours   (3.352E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0135          10.9         1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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