ChemSpider 2D Image | 3-(1H-Benzimidazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-one | C18H14N2O3

3-(1H-Benzimidazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-one

  • Molecular FormulaC18H14N2O3
  • Average mass306.315 Da
  • Monoisotopic mass306.100433 Da
  • ChemSpider ID4539114

More details:

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

3-(1H-Benzimidazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-6-éthyl-7-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(1H-benzo[d]imidazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxy- [ACD/Index Name]
210639-80-8 [RN]
3-(1H-1,3-benzodiazol-2-yl)-6-ethyl-7-hydroxy-4H-chromen-4-one
3-(1H-benzimidazol-2-yl)-6-ethyl-7-hydroxychromen-4-one
3-(1H-Benzoimidazol-2-yl)-6-ethyl-7-hydroxy-chromen-4-one
3-benzimidazol-2-yl-6-ethyl-7-hydroxychromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00135193 [DBID]
CBDivE_002838 [DBID]
Maybridge3_003261 [DBID]
ZINC00071198 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 572.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 300.1±32.9 °C
    Index of Refraction: 1.727
    Molar Refractivity: 86.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 176.45
    ACD/KOC (pH 5.5): 1349.74
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 58.49
    ACD/KOC (pH 7.4): 447.42
    Polar Surface Area: 75 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 72.6±3.0 dyne/cm
    Molar Volume: 216.2±3.0 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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.59E-011 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):  64.15
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -13.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9109
   Biowin2 (Non-Linear Model)     :   0.8743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1782
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1445
 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):  7.45E-009 Pa (5.59E-011 mm Hg)
  Log Koa (Koawin est  ): 17.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       Octanol/air (Koa) model:  3.27E+004 
   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 = 265.5019 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.006 Min
   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    :  5086
      Log Koc:  3.706 

 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 = 1.007 (BCF = 10.16)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.733E+012  hours   (1.139E+011 days)
    Half-Life from Model Lake : 2.981E+013  hours   (1.242E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       7.22e-005       0.706        1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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