ChemSpider 2D Image | 8-[(Dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4H-chromen-4-one | C23H25N3O3

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

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID961055

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

4H-1-Benzopyran-4-one, 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
4H-1-benzopyran-8-methanaminium, 6-ethyl-7-hydroxy-N,N,2-trimethyl-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-, inner salt
8-[(Dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-[(Dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4H-chromen-4-one [ACD/IUPAC Name]
8-[(Diméthylamino)méthyl]-6-éthyl-7-hydroxy-2-méthyl-3-(1-méthyl-1H-benzimidazol-2-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
210640-05-4 [RN]
8-((dimethylamino)methyl)-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4H-chromen-4-one
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2 -yl)chromen-4-one
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02375349 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 582.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 305.9±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 111.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 1.47
    ACD/KOC (pH 5.5): 8.82
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 3.73
    ACD/KOC (pH 7.4): 22.42
    Polar Surface Area: 68 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 311.6±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-014  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  37.81
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.283 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 :   6.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.488E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -15.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6651
   Biowin2 (Non-Linear Model)     :   0.1836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9802  (months      )
   Biowin4 (Primary Survey Model) :   3.0210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2284
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3761
 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-009 Pa (8.6E-012 mm Hg)
  Log Koa (Koawin est  ): 19.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+003 
       Octanol/air (Koa) model:  1.27E+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 = 154.0966 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 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    :  5.596E+004
      Log Koc:  4.748 

 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 = 1.660 (BCF = 45.71)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+014  hours   (7.046E+012 days)
    Half-Life from Model Lake : 1.845E+015  hours   (7.687E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       5.69e-006       0.324        1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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