ChemSpider 2D Image | 7-Hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4H-chromen-4-one | C29H33N3O3

7-Hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4H-chromen-4-one

  • Molecular FormulaC29H33N3O3
  • Average mass471.591 Da
  • Monoisotopic mass471.252197 Da
  • ChemSpider ID4754195

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]- [ACD/Index Name]
7-Hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-2-méthyl-3-(1-méthyl-1H-benzimidazol-2-yl)-8-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)méthyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Hydroxy-2-methyl-3-(1-methyl-1H-benzoimidazol-2-yl)-8-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-ylmethyl)-chromen-4-one
7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-8-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]chromen-4-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 631.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 335.7±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 135.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 13.57
ACD/KOC (pH 5.5): 35.94
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 31.48
ACD/KOC (pH 7.4): 83.37
Polar Surface Area: 68 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 361.5±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-016  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.2205
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16529 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 :   8.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.206E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -15.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2045
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4537  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6670  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1763
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4588
 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):  1.91E-011 Pa (1.43E-013 mm Hg)
  Log Koa (Koawin est  ): 21.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+005 
       Octanol/air (Koa) model:  1.04E+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 = 315.9832 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.372 Min
   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    :  3.145E+005
      Log Koc:  5.498 

 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 = 3.221 (BCF = 1665)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+014  hours   (6.041E+012 days)
    Half-Life from Model Lake : 1.582E+015  hours   (6.59E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.000105        0.269        1000       
   Water     1.04            4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  41.7            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

Click to predict properties on the Chemicalize site


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