ChemSpider 2D Image | 6-Hydroxy-7-methyl-4-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one | C16H20N2O3

6-Hydroxy-7-methyl-4-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID1434360

More details:






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

2H-1-Benzopyran-2-one, 6-hydroxy-7-methyl-4-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
6-Hydroxy-7-methyl-4-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Hydroxy-7-methyl-4-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
6-Hydroxy-7-méthyl-4-[(4-méthyl-1-pipérazinyl)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-hydroxy-7-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
piperazinium, 1-[(6-hydroxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]-4-methyl-, inner salt
6-hydroxy-7-methyl-4-((4-methylpiperazin-1-yl)methyl)-2H-chromen-2-one
6-Hydroxy-7-methyl-4-(4-methyl-piperazin-1-ylmethyl)-chromen-2-one
6-hydroxy-7-methyl-4-[(4-methylpiperazinyl)methyl]chromen-2-one
7-methyl-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-oxo-2H-chromen-6-olate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 485.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 247.4±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 27.29
Polar Surface Area: 53 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 232.0±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-009  (Modified Grain method)
    Subcooled liquid VP: 8.75E-008 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):  9.134e+004
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4221e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.020E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -14.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5444
   Biowin2 (Non-Linear Model)     :   0.5084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1741  (months      )
   Biowin4 (Primary Survey Model) :   3.0558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.0709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2308
 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):  1.17E-005 Pa (8.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.5905 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7938
      Log Koc:  3.900 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.523E+012  hours   (2.301E+011 days)
    Half-Life from Model Lake : 6.025E+013  hours   (2.511E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.67e-008       0.692        1000       
   Water     44.2            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  0.093           1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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