ChemSpider 2D Image | 6-Ethyl-7-hydroxy-2-isopropyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-one | C29H35N3O3

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

  • Molecular FormulaC29H35N3O3
  • Average mass473.607 Da
  • Monoisotopic mass473.267853 Da
  • ChemSpider ID12280057

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)-2-(1-methylethyl)-8-[(2-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
6-Ethyl-7-hydroxy-2-isopropyl-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-2-isopropyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-one [ACD/IUPAC Name]
6-Éthyl-7-hydroxy-2-isopropyl-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-2-isopropyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
6-Ethyl-7-hydroxy-2-isopropyl-3-(1-methyl-1H-benzoimidazol-2-yl)-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one
6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(2-methylpiperidin-1-yl)methyl]-2-(propan-2-yl)-4H-chromen-4-one
6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-2-(methylethyl)-8-[(2-methylpiperidyl)methyl]chromen-4-one
6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-[(2-methylpiperidin-1-yl)methyl]-2-propan-2-ylchromen-4-one
879923-67-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 343.6±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 136.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 9.74
ACD/KOC (pH 5.5): 28.25
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 31.65
ACD/KOC (pH 7.4): 91.81
Polar Surface Area: 68 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 379.3±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-016  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  0.05854
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1274 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 :   1.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -15.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6260
   Biowin2 (Non-Linear Model)     :   0.0655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7987  (months      )
   Biowin4 (Primary Survey Model) :   2.9025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4321
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9825
 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):  1.15E-011 Pa (8.59E-014 mm Hg)
  Log Koa (Koawin est  ): 22.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+005 
       Octanol/air (Koa) model:  2.52E+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 = 190.9877 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   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    :  2.158E+006
      Log Koc:  6.334 

 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 = 3.729 (BCF = 5360)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.722E+013  hours   (3.218E+012 days)
    Half-Life from Model Lake : 8.424E+014  hours   (3.51E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.000652        0.31         1000       
   Water     1.42            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 5.66e+003 hr




                    

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