ChemSpider 2D Image | 8-{[Benzyl(methyl)amino]methyl}-7-hydroxy-3-phenyl-4H-chromen-4-one | C24H21NO3

8-{[Benzyl(methyl)amino]methyl}-7-hydroxy-3-phenyl-4H-chromen-4-one

  • Molecular FormulaC24H21NO3
  • Average mass371.428 Da
  • Monoisotopic mass371.152130 Da
  • ChemSpider ID4568928

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-8-[[methyl(phenylmethyl)amino]methyl]-3-phenyl- [ACD/Index Name]
4H-1-benzopyran-8-methanaminium, 7-hydroxy-N-methyl-4-oxo-3-phenyl-N-(phenylmethyl)-, inner salt
8-{[Benzyl(methyl)amino]methyl}-7-hydroxy-3-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-{[Benzyl(methyl)amino]methyl}-7-hydroxy-3-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
8-{[Benzyl(méthyl)amino]méthyl}-7-hydroxy-3-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
449740-13-0 [RN]
7-hydroxy-8-{[methylbenzylamino]methyl}-3-phenylchromen-4-one
8-((benzyl(methyl)amino)methyl)-7-hydroxy-3-phenyl-4H-chromen-4-one
8-[(Benzyl-methyl-amino)-methyl]-7-hydroxy-3-phenyl-chromen-4-one
8-[[benzyl(methyl)azaniumyl]methyl]-4-oxo-3-phenylchromen-7-olate
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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: 556.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 290.4±30.1 °C
    Index of Refraction: 1.657
    Molar Refractivity: 108.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 32.33
    ACD/KOC (pH 5.5): 131.48
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 121.70
    ACD/KOC (pH 7.4): 494.95
    Polar Surface Area: 50 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 295.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-012  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  26.07
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1926 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 :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8762
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1433  (months      )
   Biowin4 (Primary Survey Model) :   3.1282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1067
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2485
 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):  9.77E-008 Pa (7.33E-010 mm Hg)
  Log Koa (Koawin est  ): 18.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  1.12E+006 
   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 = 315.1922 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.433 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.053E+005
      Log Koc:  5.608 

 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 = 1.917 (BCF = 82.53)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.798E+012  hours   (2.832E+011 days)
    Half-Life from Model Lake : 7.415E+013  hours   (3.09E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       1.31e-006       0.621        1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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