ChemSpider 2D Image | 3-(4-Chlorophenyl)-7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one | C22H23ClN2O3

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

  • Molecular FormulaC22H23ClN2O3
  • Average mass398.883 Da
  • Monoisotopic mass398.139709 Da
  • ChemSpider ID1169404

More details:

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

3-(4-Chlorophenyl)-7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-7-hydroxy-2-méthyl-8-[(4-méthyl-1-pipérazinyl)méthyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one
3-(4-Chlorphenyl)-7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
piperazinium, 1-[[3-(4-chlorophenyl)-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-8-yl]methyl]-4-methyl-, inner salt
3-(4-chlorophenyl)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-4H-chromen-7-olate
3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-((4-methylpiperazin-1-yl)methyl)-4H-chromen-4-one
3-(4-Chloro-phenyl)-7-hydroxy-2-methyl-8-(4-methyl-piperazin-1-ylmethyl)-chromen-4-one
3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 300.9±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 1.74
    ACD/KOC (pH 5.5): 13.69
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 8.82
    ACD/KOC (pH 7.4): 69.54
    Polar Surface Area: 53 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 305.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-012  (Modified Grain method)
    Subcooled liquid VP: 5.56E-010 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):  110.3
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.21 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 :   6.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -16.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2193
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5772  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6255  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1875
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0682
 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):  7.41E-008 Pa (5.56E-010 mm Hg)
  Log Koa (Koawin est  ): 20.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  3.15E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 423.4631 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.186 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  6.673E+004
      Log Koc:  4.824 

 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 = 1.200 (BCF = 15.83)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+015  hours   (7.031E+013 days)
    Half-Life from Model Lake : 1.841E+016  hours   (7.67E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       2.94e-009       0.16         1000       
   Water     4.68            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.602           3.89e+004    0          
     Persistence Time: 7.66e+003 hr

    Click to predict properties on the Chemicalize site


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