ChemSpider 2D Image | Methyl {6-[(3,4,5-trimethoxybenzyl)oxy]imidazo[1,2-b]pyridazin-2-yl}carbamate | C18H20N4O6

Methyl {6-[(3,4,5-trimethoxybenzyl)oxy]imidazo[1,2-b]pyridazin-2-yl}carbamate

  • Molecular FormulaC18H20N4O6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293313

More details:

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

{6-[(3,4,5-Triméthoxybenzyl)oxy]imidazo[1,2-b]pyridazin-2-yl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]-, methyl ester [ACD/Index Name]
Methyl {6-[(3,4,5-trimethoxybenzyl)oxy]imidazo[1,2-b]pyridazin-2-yl}carbamate [ACD/IUPAC Name]
Methyl-{6-[(3,4,5-trimethoxybenzyl)oxy]imidazo[1,2-b]pyridazin-2-yl}carbamat [German] [ACD/IUPAC Name]
[6-(3,4,5-Trimethoxy-benzyloxy)-imidazo[1,2-b]pyridazin-2-yl]-carbamic acid methyl ester
1069C
1069C85
CARBAMIC ACID,[6-[(3,4,5-TRIMETHOXYPHENYL)METHOXY]IMIDAZO[1,2-B]PYRIDAZIN-2-YL]-, METHYLESTER (9CI)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL418565/

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-009 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):  43.5
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -16.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1698
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0617  (months      )
   Biowin4 (Primary Survey Model) :   3.7895  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2812
   Biowin6 (MITI Non-Linear Model):   0.0814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7454
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 19.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  3.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 408.8390 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.837 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3963
      Log Koc:  3.598 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.031 (BCF = 10.73)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.434E+015  hours   (1.431E+014 days)
    Half-Life from Model Lake : 3.746E+016  hours   (1.561E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.29e-009       0.628        1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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