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

Molecular FormulaC₃₀H₂₅NO₄
Average mass463.524 Da
Monoisotopic mass463.178345 Da
ChemSpider ID4607939

More details:

Names and Synonyms

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

4H-1-Benzopyran-4-one, 3-([1,1'-biphenyl]-4-yloxy)-7-hydroxy-8-[[methyl(phenylmethyl)amino]methyl]- [ACD/Index Name]

4H-1-benzopyran-8-methanaminium, 3-([1,1'-biphenyl]-4-yloxy)-7-hydroxy-N-methyl-4-oxo-N-(phenylmethyl)-, inner salt

8-{[Benzyl(methyl)amino]methyl}-3-(4-biphenylyloxy)-7-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]

8-{[Benzyl(methyl)amino]methyl}-3-(4-biphenylyloxy)-7-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]

8-{[Benzyl(méthyl)amino]méthyl}-3-(4-biphénylyloxy)-7-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]

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

384797-03-9 [RN]

7-hydroxy-8-{[methylbenzylamino]methyl}-3-(4-phenylphenoxy)chromen-4-one

8-[[benzyl(methyl)azaniumyl]methyl]-4-oxo-3-(4-phenylphenoxy)chromen-7-olate

8-{[benzyl(methyl)ammonio]methyl}-3-(biphenyl-4-yloxy)-4-oxo-4H-chromen-7-olate

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:	629.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	96.5±3.0 kJ/mol
Flash Point:	334.3±31.5 °C
Index of Refraction:	1.660
Molar Refractivity:	134.9±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	6.73
ACD/LogD (pH 5.5):	4.14
ACD/BCF (pH 5.5):	300.63
ACD/KOC (pH 5.5):	629.96
ACD/LogD (pH 7.4):	4.53
ACD/BCF (pH 7.4):	741.02
ACD/KOC (pH 7.4):	1552.77
Polar Surface Area:	59 Å²
Polarizability:	53.5±0.5 10^-24cm³
Surface Tension:	56.4±3.0 dyne/cm
Molar Volume:	365.6±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-016  (Modified Grain method)
    Subcooled liquid VP: 5.77E-013 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):  0.5416
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016284 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 :   6.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -14.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9642
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8817  (months      )
   Biowin4 (Primary Survey Model) :   3.0725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4522
 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):  7.69E-011 Pa (5.77E-013 mm Hg)
  Log Koa (Koawin est  ): 20.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E+004 
       Octanol/air (Koa) model:  5.35E+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 = 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 =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   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    :  6.292E+006
      Log Koc:  6.799 

 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 = 2.916 (BCF = 823.7)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+013  hours   (7.59E+011 days)
    Half-Life from Model Lake : 1.987E+014  hours   (8.28E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000552        0.721        1000       
   Water     3.03            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  43.5            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

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

More details:

Search ChemSpider:

Search Google: