ChemSpider 2D Image | 1-[3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone | C16H14O6

1-[3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID2340121

More details:

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

1-[3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanon [German] [ACD/IUPAC Name]
1-[3-(3,6-Dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone [ACD/IUPAC Name]
1-[3-(3,6-Dihydroxy-2-méthylbenzoyl)-2,4-dihydroxyphényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)-
Ethanone, 1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]- [ACD/Index Name]
115834-34-9 [RN]
Baishouwubenzophenone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 491.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.1±25.2 °C
Index of Refraction: 1.674
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 330.82
ACD/KOC (pH 5.5): 1734.83
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 5.98
ACD/KOC (pH 7.4): 31.36
Polar Surface Area: 115 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 209.1±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-012  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  5.75
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.535E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -13.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1352
   Biowin2 (Non-Linear Model)     :   0.8831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3800
   Biowin6 (MITI Non-Linear Model):   0.1451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4579
 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):  6.89E-008 Pa (5.17E-010 mm Hg)
  Log Koa (Koawin est  ): 17.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.5 
       Octanol/air (Koa) model:  2.39E+005 
   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 = 200.7980 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3794
      Log Koc:  3.579 

 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 = 1.973 (BCF = 93.95)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+012  hours   (4.646E+010 days)
    Half-Life from Model Lake : 1.216E+013  hours   (5.068E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       1.5e-005        1.28         1000       
   Water     9.84            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.46            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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