ChemSpider 2D Image | 3-(Biphenyl-4-yloxy)-6-ethyl-7-hydroxy-chromen-4-one | C23H18O4

3-(Biphenyl-4-yloxy)-6-ethyl-7-hydroxy-chromen-4-one

  • Molecular FormulaC23H18O4
  • Average mass358.387 Da
  • Monoisotopic mass358.120514 Da
  • ChemSpider ID4597123

More details:

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

3-(4-Biphenylyloxy)-6-ethyl-7-hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(4-Biphenylyloxy)-6-ethyl-7-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Biphénylyloxy)-6-éthyl-7-hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(Biphenyl-4-yloxy)-6-ethyl-7-hydroxy-chromen-4-one
4H-1-Benzopyran-4-one, 3-([1,1'-biphenyl]-4-yloxy)-6-ethyl-7-hydroxy- [ACD/Index Name]
3-{[1,1'-biphenyl]-4-yloxy}-6-ethyl-7-hydroxy-4H-chromen-4-one
380193-59-9 [RN]
6-ethyl-7-hydroxy-3-(4-phenylphenoxy)-4H-chromen-4-one
MFCD02720444 [MDL number]

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

ZINC01156002 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 194.4±23.6 °C
Index of Refraction: 1.646
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5558.33
ACD/KOC (pH 5.5): 16543.87
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 1714.32
ACD/KOC (pH 7.4): 5102.53
Polar Surface Area: 56 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 281.1±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  0.5501
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.592E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -10.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1461
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2596
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2255
 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):  7.95E-008 Pa (5.96E-010 mm Hg)
  Log Koa (Koawin est  ): 15.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.8 
       Octanol/air (Koa) model:  598 
   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 = 231.6563 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.21E+005
      Log Koc:  5.083 

 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 = 2.590 (BCF = 389.2)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.819E+008  hours   (2.008E+007 days)
    Half-Life from Model Lake : 5.257E+009  hours   (2.191E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.0128          0.942        1000       
   Water     7.34            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  35.7            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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