ChemSpider 2D Image | 6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-one | C26H29N3O3

6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-one

  • Molecular FormulaC26H29N3O3
  • Average mass431.527 Da
  • Monoisotopic mass431.220886 Da
  • ChemSpider ID2193250

More details:

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

4H-1-Benzopyran-4-one, 6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-one [ACD/IUPAC Name]
6-Éthyl-7-hydroxy-3-(1-méthyl-1H-benzimidazol-2-yl)-8-[(2-méthyl-1-pipéridinyl)méthyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
384363-46-6 [RN]
6-ethyl-3-(1-methylbenzimidazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-((2-methylpiperidin-1-yl)methyl)-4H-chromen-4-one
6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzoimidazol-2-yl)-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 627.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 333.4±34.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 123.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 1.76
    ACD/KOC (pH 5.5): 8.31
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 5.76
    ACD/KOC (pH 7.4): 27.13
    Polar Surface Area: 68 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 333.0±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-016  (Modified Grain method)
    Subcooled liquid VP: 5.06E-013 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):  1.892
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7212 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.542E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -15.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6461
   Biowin2 (Non-Linear Model)     :   0.1129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8917  (months      )
   Biowin4 (Primary Survey Model) :   2.9632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2509
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7310
 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):  6.75E-011 Pa (5.06E-013 mm Hg)
  Log Koa (Koawin est  ): 21.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E+004 
       Octanol/air (Koa) model:  2.46E+008 
   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 = 180.6281 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  4.28E+005
      Log Koc:  5.631 

 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 = 2.608 (BCF = 405.6)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+014  hours   (8.46E+012 days)
    Half-Life from Model Lake : 2.215E+015  hours   (9.229E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       6.85e-005       0.921        1000       
   Water     4.52            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.08e+003 hr

    Click to predict properties on the Chemicalize site


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