ChemSpider 2D Image | 3-(4-Bromophenyl)-7-[2-(4-ethyl-1-piperazinyl)ethoxy]-4H-chromen-4-one | C23H25BrN2O3

3-(4-Bromophenyl)-7-[2-(4-ethyl-1-piperazinyl)ethoxy]-4H-chromen-4-one

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID21357713

More details:

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

3-(4-Bromophenyl)-7-[2-(4-ethyl-1-piperazinyl)ethoxy]-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Bromophényl)-7-[2-(4-éthyl-1-pipérazinyl)éthoxy]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]-4H-chromen-4-one
3-(4-Bromphenyl)-7-[2-(4-ethyl-1-piperazinyl)ethoxy]-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(4-bromophenyl)-7-[2-(4-ethyl-1-piperazinyl)ethoxy]- [ACD/Index Name]
3-(4-bromophenyl)-7-(2-(4-ethylpiperazin-1-yl)ethoxy)-4H-chromen-4-one
3-(4-bromophenyl)-7-[2-(4-ethylpiperazin-1-yl)ethoxy]chromen-4-one
3-(4-Bromo-phenyl)-7-[2-(4-ethyl-piperazin-1-yl)-ethoxy]-chromen-4-one
904006-74-2 [RN]
MFCD08292623

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 586.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.5±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 2.99
    ACD/KOC (pH 5.5): 17.82
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 147.29
    ACD/KOC (pH 7.4): 877.41
    Polar Surface Area: 42 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 338.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.45E-009 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):  3.187
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.703E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -14.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2796
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5904  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1481
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5727
 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):  5.93E-007 Pa (4.45E-009 mm Hg)
  Log Koa (Koawin est  ): 18.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06 
       Octanol/air (Koa) model:  4.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 451.4141 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.060 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.249E+004
      Log Koc:  4.860 

 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 = 1.734 (BCF = 54.21)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.797E+012  hours   (2.415E+011 days)
    Half-Life from Model Lake : 6.324E+013  hours   (2.635E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.06e-007       0.467        1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.13            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

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