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

Molecular FormulaC₂₃H₂₅ClN₂O₃
Average mass412.909 Da
Monoisotopic mass412.155365 Da
ChemSpider ID1169235

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Names and Synonyms

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

3-(4-Chlorophenyl)-8-[(4-ethyl-1-piperazinyl)methyl]-7-hydroxy-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]

3-(4-Chlorophényl)-8-[(4-éthyl-1-pipérazinyl)méthyl]-7-hydroxy-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]

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

3-(4-Chlorphenyl)-8-[(4-ethyl-1-piperazinyl)methyl]-7-hydroxy-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]

4H-1-Benzopyran-4-one, 3-(4-chlorophenyl)-8-[(4-ethyl-1-piperazinyl)methyl]-7-hydroxy-2-methyl- [ACD/Index Name]

3-(4-chlorophenyl)-8-((4-ethylpiperazin-1-yl)methyl)-7-hydroxy-2-methyl-4H-chromen-4-one

3-(4-Chloro-phenyl)-8-(4-ethyl-piperazin-1-ylmethyl)-7-hydroxy-2-methyl-chromen-4-one

3-(4-chlorophenyl)-8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-2-methyl-4-oxo-4H-chromen-7-olate

3-(4-chlorophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-methylchromen-4-one

3-(4-chlorophenyl)-8-[(4-ethylpiperazino)methyl]-7-hydroxy-2-methyl-4H-chromen-4-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:	1.3±0.1 g/cm³
Boiling Point:	582.7±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	90.3±3.0 kJ/mol
Flash Point:	306.2±30.1 °C
Index of Refraction:	1.621
Molar Refractivity:	113.5±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.56
ACD/LogD (pH 5.5):	1.54
ACD/BCF (pH 5.5):	2.60
ACD/KOC (pH 5.5):	16.59
ACD/LogD (pH 7.4):	2.34
ACD/BCF (pH 7.4):	16.52
ACD/KOC (pH 7.4):	105.27
Polar Surface Area:	53 Å²
Polarizability:	45.0±0.5 10^-24cm³
Surface Tension:	52.0±3.0 dyne/cm
Molar Volume:	322.7±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  34.35
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.4 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 :   9.20E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.499E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -16.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2126
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5463  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6052  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1798
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0422
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 20.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  7.33E+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 = 431.0518 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.866 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    :  1.289E+005
      Log Koc:  5.110 

 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 = 1.578 (BCF = 37.82)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+015  hours   (5.388E+013 days)
    Half-Life from Model Lake : 1.411E+016  hours   (5.878E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       7.92e-009       0.16         1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

Click to predict properties on the Chemicalize site

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

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