ChemSpider 2D Image | 3-(4-Bromophenyl)-7-hydroxy-2-methyl-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-one | C23H24BrNO3

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

  • Molecular FormulaC23H24BrNO3
  • Average mass442.346 Da
  • Monoisotopic mass441.093964 Da
  • ChemSpider ID4700378

More details:

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

3-(4-Bromophenyl)-7-hydroxy-2-methyl-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Bromophényl)-7-hydroxy-2-méthyl-8-[(2-méthyl-1-pipéridinyl)méthyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-bromophenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
3-(4-Bromphenyl)-7-hydroxy-2-methyl-8-[(2-methyl-1-piperidinyl)methyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(4-bromophenyl)-7-hydroxy-2-methyl-8-[(2-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
3-(4-bromophenyl)-2-methyl-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
3-(4-Bromo-phenyl)-7-hydroxy-2-methyl-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one
3-(4-bromophenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
3-(4-bromophenyl)-7-hydroxy-2-methyl-8-[(2-methylpiperidyl)methyl]chromen-4-one
3-(4-bromophenyl)-7-hydroxy-2-methyl-8-[[(2R)-2-methylpiperidin-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: 1.4±0.1 g/cm3
    Boiling Point: 572.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 299.8±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 112.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 4.53
    ACD/KOC (pH 5.5): 16.92
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 12.76
    ACD/KOC (pH 7.4): 47.67
    Polar Surface Area: 50 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 318.2±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-012  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  0.4874
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6974 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 :   1.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.759E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -13.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4759
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8066  (months      )
   Biowin4 (Primary Survey Model) :   2.8626  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0589
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5516
 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):  4.84E-008 Pa (3.63E-010 mm Hg)
  Log Koa (Koawin est  ): 19.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62 
       Octanol/air (Koa) model:  3.41E+006 
   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 = 350.7443 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.956 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    :  1.606E+005
      Log Koc:  5.206 

 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 = 3.078 (BCF = 1196)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.997E+011  hours   (2.915E+010 days)
    Half-Life from Model Lake : 7.633E+012  hours   (3.18E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       1.69e-005       0.168        1000       
   Water     2.4             1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  47.4            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

    Click to predict properties on the Chemicalize site


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