ChemSpider 2D Image | 2-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone | C14H12O5

2-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone

  • Molecular FormulaC14H12O5
  • Average mass260.242 Da
  • Monoisotopic mass260.068481 Da
  • ChemSpider ID7989602

More details:

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

15485-65-1 [RN]
2-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone [ACD/IUPAC Name]
2-(4-Hydroxyphényl)-1-(2,4,6-trihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)- [ACD/Index Name]
??-(4???-Hydroxyphenyl)phloroacetophenone
2-(4-Hydroxy-phenyl)-1-(2,4,6-trihydroxy-phenyl)-ethanone
2-(p-Hydroxyphenyl)phloroacetophenone
2,4,4',6-tetrahydroxydeoxybenzoin
2,4,6-trihydroxy-??-p-hydroxyphenylacetophenone
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 509.4±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.0±18.0 °C
    Index of Refraction: 1.707
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 44.91
    ACD/KOC (pH 5.5): 524.97
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 11.46
    ACD/KOC (pH 7.4): 133.96
    Polar Surface Area: 98 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 80.1±3.0 dyne/cm
    Molar Volume: 175.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-010  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  210
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3138.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.229E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -14.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1484
   Biowin2 (Non-Linear Model)     :   0.9557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3062
   Biowin6 (MITI Non-Linear Model):   0.1674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0727
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 17.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  4.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2605 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.396E+004
      Log Koc:  4.145 

 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 = 0.781 (BCF = 6.043)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.425E+012  hours   (2.677E+011 days)
    Half-Life from Model Lake : 7.009E+013  hours   (2.921E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       2.65e-007       1.28         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.287           3.24e+003    0          
     Persistence Time: 775 hr

    Click to predict properties on the Chemicalize site


    Advertisement