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ChemSpider 2D Image | 6-Hexyl-7-hydroxy-3-(7-methyl-imidazo[1,2-a]pyridin-2-yl)-chromen-2-one | C23H24N2O3

6-Hexyl-7-hydroxy-3-(7-methyl-imidazo[1,2-a]pyridin-2-yl)-chromen-2-one

  • Molecular FormulaC23H24N2O3
  • Average mass376.448 Da
  • Monoisotopic mass376.178680 Da
  • ChemSpider ID4689077

More details:






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

2H-1-Benzopyran-2-one, 6-hexyl-7-hydroxy-3-(7-methylimidazo[1,2-a]pyridin-2-yl)- [ACD/Index Name]
6-Hexyl-7-hydroxy-3-(7-methylimidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Hexyl-7-hydroxy-3-(7-methylimidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-one [ACD/IUPAC Name]
6-Hexyl-7-hydroxy-3-(7-méthylimidazo[1,2-a]pyridin-2-yl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-Hexyl-7-hydroxy-3-(7-methyl-imidazo[1,2-a]pyridin-2-yl)-chromen-2-one
6-hexyl-7-hydroxy-3-(7-methyl(4-hydroimidazo[1,2-a]pyridin-2-yl))chromen-2-one
6-HEXYL-7-HYDROXY-3-(7-METHYLIMIDAZO[1,2-A]PYRIDIN-2-YL)CHROMEN-2-ONE

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

BAS 01290079 [DBID]
ZINC03819717 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 108.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 5382.85
ACD/KOC (pH 5.5): 11066.08
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 16388.08
ACD/KOC (pH 7.4): 33690.71
Polar Surface Area: 64 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 303.4±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-014  (Modified Grain method)
    Subcooled liquid VP: 6.57E-012 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):  0.09759
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.390E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -13.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0761
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2395
   Biowin6 (MITI Non-Linear Model):   0.0608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3443
 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):  8.76E-010 Pa (6.57E-012 mm Hg)
  Log Koa (Koawin est  ): 19.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+003 
       Octanol/air (Koa) model:  1.14E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.3116 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.566E+005
      Log Koc:  5.552 

 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 = 4.008 (BCF = 1.019e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.666E+012  hours   (6.94E+010 days)
    Half-Life from Model Lake : 1.817E+013  hours   (7.571E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.000605        0.689        1000       
   Water     2.98            900          1000       
   Soil      46.4            1.8e+003     1000       
   Sediment  50.6            8.1e+003     0          
     Persistence Time: 3.44e+003 hr




                    

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