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

3-(1H-benzimidazol-2-yl)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-6-ethyl-7-hydroxy-4H-chromen-4-one

  • Molecular FormulaC26H29N3O3
  • Average mass431.527 Da
  • Monoisotopic mass431.220886 Da
  • ChemSpider ID1158709

More details:

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

3-(1H-Benzimidazol-2-yl)-8-[(3,3-dimethyl-1-piperidiniumyl)methyl]-6-ethyl-4-oxo-4H-chromen-7-olat [German] [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-8-[(3,3-dimethyl-1-piperidiniumyl)methyl]-6-ethyl-4-oxo-4H-chromen-7-olate [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-8-[(3,3-diméthyl-1-pipéridiniumyl)méthyl]-6-éthyl-4-oxo-4H-chromén-7-olate [French] [ACD/IUPAC Name]
3-(1H-benzimidazol-2-yl)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-6-ethyl-7-hydroxy-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3-(1H-benzimidazol-2-yl)-8-[(3,3-dimethyl-1-piperidinyl)methyl]-6-ethyl-7-hydroxy-
Piperidinium, 1-[[3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-4H-1-benzopyran-8-yl]methyl]-3,3-dimethyl-, inner salt [ACD/Index Name]
3-(1H-benzimidazol-2-yl)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-6-ethyl-7-hydroxychromen-4-one
3-(1H-benzimidazol-2-yl)-8-[(3,3-dimethylpiperidinium-1-yl)methyl]-6-ethyl-4-oxo-4H-chromen-7-olate
3-(1H-benzo[d]imidazol-2-yl)-8-((3,3-dimethylpiperidin-1-yl)methyl)-6-ethyl-7-hydroxy-4H-chromen-4-one
3-(1H-Benzoimidazol-2-yl)-8-(3,3-dimethyl-piperidin-1-ylmethyl)-6-ethyl-7-hydroxy-chromen-4-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point: 632.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 336.5±34.3 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 1.79
    ACD/KOC (pH 5.5): 8.27
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 6.64
    ACD/KOC (pH 7.4): 30.63
    Polar Surface Area: 82 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-017  (Modified Grain method)
    Subcooled liquid VP: 5.6E-014 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):  2.275
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5381 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 :   3.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -16.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4621
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6795  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1957
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1047
 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):  7.47E-012 Pa (5.6E-014 mm Hg)
  Log Koa (Koawin est  ): 22.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E+005 
       Octanol/air (Koa) model:  3.14E+009 
   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 = 167.7387 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 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    :  3.645E+005
      Log Koc:  5.562 

 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 = 2.536 (BCF = 343.4)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.261E+015  hours   (1.359E+014 days)
    Half-Life from Model Lake : 3.557E+016  hours   (1.482E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       1.68e-005       0.966        1000       
   Water     2.37            4.32e+003    1000       
   Soil      76.1            8.64e+003    1000       
   Sediment  21.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

    Click to predict properties on the Chemicalize site


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