ChemSpider 2D Image | 3-[6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromen-2-yl]propanoic acid | C22H20N2O5

3-[6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromen-2-yl]propanoic acid

  • Molecular FormulaC22H20N2O5
  • Average mass392.405 Da
  • Monoisotopic mass392.137207 Da
  • ChemSpider ID4558267

More details:

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

3-[6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromen-2-yl]propanoic acid [ACD/IUPAC Name]
3-[6-Ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromen-2-yl]propansäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-2-propanoic acid, 6-ethyl-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo- [ACD/Index Name]
Acide 3-[6-éthyl-7-hydroxy-3-(1-méthyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromén-2-yl]propanoïque [French] [ACD/IUPAC Name]
210639-95-5 [RN]
3-(6-ethyl-7-hydroxy-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4-oxo-4H-chromen-2-yl)propanoic acid
3-[6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromen-2-yl]propanoic acid
3-[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]propanoic acid
3-[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]propanoicacid
AC1NTFM7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01057784 [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: 665.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.8±3.0 kJ/mol
    Flash Point: 356.4±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 105.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 79.03
    ACD/KOC (pH 5.5): 455.43
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.12
    Polar Surface Area: 102 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 281.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-016  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  9.24
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -17.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9426
   Biowin2 (Non-Linear Model)     :   0.7958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1963
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0882
 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):  4.95E-011 Pa (3.71E-013 mm Hg)
  Log Koa (Koawin est  ): 21.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E+004 
       Octanol/air (Koa) model:  6.84E+008 
   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 = 276.2533 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.877 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 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    :  2557
      Log Koc:  3.408 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.353E+015  hours   (3.897E+014 days)
    Half-Life from Model Lake :  1.02E+017  hours   (4.251E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       4.21e-006       0.281        1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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