ChemSpider 2D Image | 4,4'-Dihydroxybenzil | C14H10O4

4,4'-Dihydroxybenzil

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID403231

More details:

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

1,2-Bis(4-hydroxyphenyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1,2-Bis(4-hydroxyphenyl)-1,2-ethanedione [ACD/IUPAC Name]
1,2-Bis(4-hydroxyphényl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-Ethanedione, 1,2-bis(4-hydroxyphenyl)- [ACD/Index Name]
33288-79-8 [RN]
4,4'-dihydroxy benzil
4,4'-Dihydroxybenzil
1,2-bis(4-hydroxyphenyl)ethane-1,2-dione
1,2-Bis-(4-hydroxy-phenyl)-ethane-1,2-dione
4,4/'-Dihydroxybenzil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS018005 [DBID]
AIDS-018005 [DBID]
CBDivE_014832 [DBID]
ZINC02924369 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 500.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.6±22.4 °C
    Index of Refraction: 1.655
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 49.57
    ACD/KOC (pH 5.5): 526.24
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.74
    Polar Surface Area: 75 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 177.2±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-007 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):  601.6
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3671.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.154E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -14.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8638
   Biowin2 (Non-Linear Model)     :   0.8000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7766  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1857
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 17.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  2.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0417 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  606.9
      Log Koc:  2.783 

 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 = 1.299 (BCF = 19.92)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+013  hours   (4.536E+011 days)
    Half-Life from Model Lake : 1.188E+014  hours   (4.949E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       7.86e-009       4.2          1000       
   Water     18.2            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 759 hr

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