ChemSpider 2D Image | 3-(1H-Benzimidazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one | C22H22N4O3

3-(1H-Benzimidazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one

  • Molecular FormulaC22H22N4O3
  • Average mass390.435 Da
  • Monoisotopic mass390.169189 Da
  • ChemSpider ID10353074

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

2H-1-Benzopyran-2-one, 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
3-(1H-Benzimidazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-7-hydroxy-8-[(4-méthyl-1-pipérazinyl)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(1H-benzimidazol-2-yl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
piperazinium, 1-[[3-(1H-benzimidazol-2-yl)-7-hydroxy-2-oxo-2H-1-benzopyran-8-yl]methyl]-4-methyl-, inner salt
3-(1H-1,3-benzodiazol-2-yl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
3-(1H-BENZIMIDAZOL-2-YL)-7-HYDROXY-8-[(4-METHYLPIPERAZIN-1-YL)METHYL]CHROMEN-2-ONE
3-(1H-benzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-oxo-2H-chromen-7-olate
3-(1H-benzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02375551 [DBID]
CBMicro_002504 [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: 670.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 359.6±34.3 °C
    Index of Refraction: 1.709
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.49
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 4.73
    ACD/KOC (pH 7.4): 61.58
    Polar Surface Area: 82 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 70.8±3.0 dyne/cm
    Molar Volume: 280.8±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-017  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  9071
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22401 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.948E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -19.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4411
   Biowin2 (Non-Linear Model)     :   0.1199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0233  (months      )
   Biowin4 (Primary Survey Model) :   2.9771  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1320
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2741
 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):  8.48E-012 Pa (6.36E-014 mm Hg)
  Log Koa (Koawin est  ): 21.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E+005 
       Octanol/air (Koa) model:  4.11E+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 = 288.4572 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.698 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  1.233E+005
      Log Koc:  5.091 

 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 = 0.360 (BCF = 2.29)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.305E+018  hours   (1.377E+017 days)
    Half-Life from Model Lake : 3.606E+019  hours   (1.502E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1e-007          0.49         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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