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

Molecular FormulaC₂₃H₂₄N₄O₃
Average mass404.462 Da
Monoisotopic mass404.184845 Da
ChemSpider ID4206758

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Names and Synonyms

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

2H-1-Benzopyran-2-one, 7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-[(4-methyl-1-piperazinyl)methyl]-

3-(1-Methyl-1H-benzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-oxo-2H-chromen-7-olat [German] [ACD/IUPAC Name]

3-(1-Methyl-1H-benzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-oxo-2H-chromen-7-olate [ACD/IUPAC Name]

3-(1-Méthyl-1H-benzimidazol-2-yl)-8-[(4-méthylpipérazin-1-ium-1-yl)méthyl]-2-oxo-2H-chromén-7-olate [French] [ACD/IUPAC Name]

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

Piperazinium, 1-[[7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2-oxo-2H-1-benzopyran-8-yl]methyl]-4-methyl-, inner salt [ACD/Index Name]

3-(1-methylbenzimidazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-oxochromen-7-olate

300556-93-8 [RN]

7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

7-hydroxy-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-8-((4-methylpiperazin-1-yl)methyl)-2H-chromen-2-one

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:
Boiling Point:	656.3±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	100.1±3.0 kJ/mol
Flash Point:	350.7±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.27
ACD/LogD (pH 5.5):	0.45
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	4.80
ACD/LogD (pH 7.4):	1.63
ACD/BCF (pH 7.4):	6.31
ACD/KOC (pH 7.4):	73.23
Polar Surface Area:	75 Å²
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-016  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  2532
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11074 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 :   7.47E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -18.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.1004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9923  (months      )
   Biowin4 (Primary Survey Model) :   2.9568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1733
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3537
 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):  5.33E-011 Pa (4E-013 mm Hg)
  Log Koa (Koawin est  ): 20.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E+004 
       Octanol/air (Koa) model:  6.68E+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 = 288.5933 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.685 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    :  2.082E+005
      Log Koc:  5.318 

 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 = 0.781 (BCF = 6.043)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+017  hours   (6.568E+015 days)
    Half-Life from Model Lake :  1.72E+018  hours   (7.165E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       2.47e-007       0.49         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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

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