ChemSpider 2D Image | MFCD00238575 | C15H14O4

MFCD00238575

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID80750

More details:

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

1-(2,4-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-propanone [ACD/IUPAC Name]
1-(2,4-Dihydroxyphényl)-2-(4-hydroxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
1-Propanone, 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)- [ACD/Index Name]
21255-69-6 [RN]
MFCD00238575
O-Demethylangolensin
O-Demethylangolesin
O-desmethylangolensin
More...

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

SCY1S10OK4 [DBID]
UNII:SCY1S10OK4 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D3965

    • Chemical Class:

      Flavonoids Phenol-Explorer 879
      Isoflavonoids Phenol-Explorer 879

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

Density: 1.3±0.1 g/cm3
Boiling Point: 483.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.2±16.6 °C
Index of Refraction: 1.652
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.47
ACD/KOC (pH 5.5): 809.14
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 41.33
ACD/KOC (pH 7.4): 410.41
Polar Surface Area: 78 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 194.2±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.24E-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):  169.9
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2425.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.261E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -13.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0335
   Biowin2 (Non-Linear Model)     :   0.8994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3024
   Biowin6 (MITI Non-Linear Model):   0.1811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1426
 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):  1.1E-005 Pa (8.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  5.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4054 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.425E+004
      Log Koc:  4.154 

 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 = 0.874 (BCF = 7.486)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.315E+011  hours   (2.631E+010 days)
    Half-Life from Model Lake : 6.889E+012  hours   (2.87E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       1.58e-007       1.27         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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