ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one | C24H28N2O5

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

  • Molecular FormulaC24H28N2O5
  • Average mass424.490 Da
  • Monoisotopic mass424.199829 Da
  • ChemSpider ID1181862

More details:

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

3-(3,4-Dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-7-hydroxy-2-méthyl-8-[(4-méthyl-1-pipérazinyl)méthyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-((4-methylpiperazin-1-yl)methyl)-4H-chromen-4-one
3-(3,4-Dimethoxy-phenyl)-7-hydroxy-2-methyl-8-(4-methyl-piperazin-1-ylmethyl)-chromen-4-one
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(4-methylpiperazinyl)methyl]chromen-4-one
637746-86-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 602.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 318.4±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 117.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.74
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 3.08
    ACD/KOC (pH 7.4): 34.48
    Polar Surface Area: 71 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 341.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-013  (Modified Grain method)
    Subcooled liquid VP: 8.88E-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):  545.3
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  660.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -18.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6533
   Biowin2 (Non-Linear Model)     :   0.4343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6110  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1132
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3736
 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):  1.18E-008 Pa (8.88E-011 mm Hg)
  Log Koa (Koawin est  ): 21.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  253 
       Octanol/air (Koa) model:  6.67E+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 = 425.1223 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.115 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 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    :  1.9E+005
      Log Koc:  5.279 

 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 = 0.430 (BCF = 2.691)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.689E+017  hours   (1.537E+016 days)
    Half-Life from Model Lake : 4.024E+018  hours   (1.677E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.44e-010       0.242        1000       
   Water     11.3            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.94e+003 hr

    Click to predict properties on the Chemicalize site


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