ChemSpider 2D Image | MFCD00016455 | C15H12O6

MFCD00016455

  • Molecular FormulaC15H12O6
  • Average mass288.252 Da
  • Monoisotopic mass288.063385 Da
  • ChemSpider ID4319858

More details:






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

2,4,6-TRIHYDROXYBENZOYLMETHYL BENZOATE
2-Oxo-2-(2,4,6-trihydroxyphenyl)ethyl benzoate [ACD/IUPAC Name]
2-Oxo-2-(2,4,6-trihydroxyphenyl)ethyl-benzoat [German] [ACD/IUPAC Name]
65982-77-6 [RN]
Benzoate de 2-oxo-2-(2,4,6-trihydroxyphényl)éthyle [French] [ACD/IUPAC Name]
Ethanone, 2-(benzoyloxy)-1-(2,4,6-trihydroxyphenyl)- [ACD/Index Name]
MFCD00016455
BENZOYLOXYPHLORACETOPHENONE,ω-(RG)
https://mcule.com/MCULE-8675867099
ω-BENZOYLOXY PHLORACETOPHENONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 527.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 201.3±17.8 °C
Index of Refraction: 1.660
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 326.81
ACD/KOC (pH 5.5): 2135.53
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 31.46
ACD/KOC (pH 7.4): 205.56
Polar Surface Area: 104 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 71.7±3.0 dyne/cm
Molar Volume: 198.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 9.2E-009 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):  229.5
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-014  atm-m3/mole
   Group Method:   2.18E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2668
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6157
   Biowin6 (MITI Non-Linear Model):   0.5546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4344
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.23E-006 Pa (9.2E-009 mm Hg)
  Log Koa (Koawin est  ): 14.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45 
       Octanol/air (Koa) model:  61.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.5408 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2380
      Log Koc:  3.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.603 (BCF = 4.006)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+010  hours   (7.092E+008 days)
    Half-Life from Model Lake : 1.857E+011  hours   (7.737E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00013         1.27         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 767 hr




                    

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