ChemSpider 2D Image | 2,4-Dihydroxyphenyl benzyl ketone | C14H12O3

2,4-Dihydroxyphenyl benzyl ketone

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID121649

More details:

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

1-(2,4-dihydroxyphenyl)-2-phenylethan-1-one
1-(2,4-Dihydroxyphenyl)-2-phenylethanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)-2-phenylethanone [ACD/IUPAC Name]
1-(2,4-Dihydroxyphényl)-2-phényléthanone [French] [ACD/IUPAC Name]
2',4'-Dihydroxy-2-phenylacetophenone
2,4-Dihydroxyphenyl benzyl ketone
3669-41-8 [RN]
Benzyl 2,4-Dihydroxyphenyl Ketone
Ethanone, 1-(2,4-dihydroxyphenyl)-2-phenyl- [ACD/Index Name]
MFCD00043754 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

438499_ALDRICH [DBID]
AIDS126320 [DBID]
AIDS-126320 [DBID]
BIM-0026207.P001 [DBID]
CBMicro_026224 [DBID]
NCIOpen2_007155 [DBID]
NSC 105542 [DBID]
NSC105542 [DBID]
ZINC00117559 [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: 429.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.9±18.3 °C
Index of Refraction: 1.643
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 303.62
ACD/KOC (pH 5.5): 2076.39
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 174.44
ACD/KOC (pH 7.4): 1192.93
Polar Surface Area: 58 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 178.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  219.6
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7046.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.946E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0601
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.1952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0614
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9805 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5213
      Log Koc:  3.717 

 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 = 0.922 (BCF = 8.365)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.19E+007  hours   (3.413E+006 days)
    Half-Life from Model Lake : 8.935E+008  hours   (3.723E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000155        1.28         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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