ChemSpider 2D Image | GBLD-345 | C21H21N5O2

GBLD-345

  • Molecular FormulaC21H21N5O2
  • Average mass375.424 Da
  • Monoisotopic mass375.169525 Da
  • ChemSpider ID3794457

More details:






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

2-(4-Aminophenyl)-3-methoxy-N-(3-methoxybenzyl)imidazo[1,2-b]pyridazin-6-amin [German] [ACD/IUPAC Name]
2-(4-Aminophenyl)-3-methoxy-N-(3-methoxybenzyl)imidazo[1,2-b]pyridazin-6-amine [ACD/IUPAC Name]
2-(4-Aminophényl)-3-méthoxy-N-(3-méthoxybenzyl)imidazo[1,2-b]pyridazin-6-amine [French] [ACD/IUPAC Name]
GBLD-345 [Wiki]
Imidazo[1,2-b]pyridazin-6-amine, 2-(4-aminophenyl)-3-methoxy-N-[(3-methoxyphenyl)methyl]- [ACD/Index Name]
122479-08-7 [RN]
2-(4-Aminophenyl)-3-methoxy-6-(3-methoxyphenyl)-methylimidazo[1,2-b]pyridazine
GBLD 345

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

NCGC00024779-01 [DBID]
Tocris-0770 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 106.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 32.21
ACD/KOC (pH 5.5): 397.73
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.21
ACD/KOC (pH 7.4): 471.89
Polar Surface Area: 87 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 289.4±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-012  (Modified Grain method)
    Subcooled liquid VP: 9.34E-010 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):  1.387
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -17.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3651
   Biowin2 (Non-Linear Model)     :   0.1625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9834  (months      )
   Biowin4 (Primary Survey Model) :   3.2436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3024
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4843
 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):  1.25E-007 Pa (9.34E-010 mm Hg)
  Log Koa (Koawin est  ): 21.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  1.35E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.6821 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.605 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5975
      Log Koc:  3.776 

 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 = 2.451 (BCF = 282.7)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+016  hours   (8.641E+014 days)
    Half-Life from Model Lake : 2.262E+017  hours   (9.427E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       3.84e-010       0.754        1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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