ChemSpider 2D Image | Bis[4-(3,4,5-trihydroxyphenoxy)phenyl]methanone | C25H18O9

Bis[4-(3,4,5-trihydroxyphenoxy)phenyl]methanone

  • Molecular FormulaC25H18O9
  • Average mass462.405 Da
  • Monoisotopic mass462.095093 Da
  • ChemSpider ID9158628

More details:






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

Bis[4-(3,4,5-trihydroxyphenoxy)phenyl]methanon [German] [ACD/IUPAC Name]
Bis[4-(3,4,5-trihydroxyphenoxy)phenyl]methanone [ACD/IUPAC Name]
Bis[4-(3,4,5-trihydroxyphénoxy)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, bis[4-(3,4,5-trihydroxyphenoxy)phenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 764.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 265.9±26.4 °C
Index of Refraction: 1.736
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.40
ACD/KOC (pH 5.5): 1234.43
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 127.15
ACD/KOC (pH 7.4): 1072.15
Polar Surface Area: 157 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 81.5±3.0 dyne/cm
Molar Volume: 299.3±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-019  (Modified Grain method)
    Subcooled liquid VP: 3.27E-016 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):  0.1641
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.935E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -31.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  36.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4929
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3286
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1394
 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):  4.36E-014 Pa (3.27E-016 mm Hg)
  Log Koa (Koawin est  ): 36.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E+007 
       Octanol/air (Koa) model:  8.45E+023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8400 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    :  5.089E+006
      Log Koc:  6.707 

 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 = 2.481 (BCF = 302.6)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+030  hours   (4.446E+028 days)
    Half-Life from Model Lake : 1.164E+031  hours   (4.85E+029 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       4.32e-017       1.28         1000       
   Water     6.99            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  25.5            8.1e+003     0          
     Persistence Time: 2.44e+003 hr




                    

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