ChemSpider 2D Image | 3-(4-Bromophenyl)-8-[(4-ethyl-1-piperazinyl)methyl]-7-hydroxy-2-methyl-4H-chromen-4-one | C23H25BrN2O3

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

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID1179962

More details:






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

3-(4-Bromophenyl)-8-[(4-ethyl-1-piperazinyl)methyl]-7-hydroxy-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Bromophényl)-8-[(4-éthyl-1-pipérazinyl)méthyl]-7-hydroxy-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-methyl-4H-chromen-4-one
3-(4-Bromphenyl)-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-bromophenyl)-8-[(4-ethyl-1-piperazinyl)methyl]-7-hydroxy-2-methyl- [ACD/Index Name]
3-(4-bromophenyl)-8-((4-ethylpiperazin-1-yl)methyl)-7-hydroxy-2-methyl-4H-chromen-4-one
3-(4-Bromo-phenyl)-8-(4-ethyl-piperazin-1-ylmethyl)-7-hydroxy-2-methyl-chromen-4-one
3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-2-methyl-4-oxo-4H-chromen-7-olate
3-(4-bromophenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-2-methylchromen-4-one
3-(4-bromophenyl)-8-[(4-ethylpiperazinyl)methyl]-7-hydroxy-2-methylchromen-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 594.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 313.4±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 116.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 2.96
ACD/KOC (pH 5.5): 18.21
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 18.82
ACD/KOC (pH 7.4): 115.55
Polar Surface Area: 53 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 326.9±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  11.15
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.52 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 :   4.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -16.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2635
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5186  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5529  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1515
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6399
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 20.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  2.37E+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 = 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 = 1.767 (BCF = 58.45)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.53E+015  hours   (1.054E+014 days)
    Half-Life from Model Lake :  2.76E+016  hours   (1.15E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       9.23e-009       0.16         1000       
   Water     3.78            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.36e+003 hr




                    

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