ChemSpider 2D Image | (4-Hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone | C13H10O5

(4-Hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone

  • Molecular FormulaC13H10O5
  • Average mass246.215 Da
  • Monoisotopic mass246.052826 Da
  • ChemSpider ID9486126

More details:






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

(4-Hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanon [German] [ACD/IUPAC Name]
(4-Hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone [ACD/IUPAC Name]
(4-Hydroxyphényl)(2,4,6-trihydroxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-hydroxyphenyl)(2,4,6-trihydroxyphenyl)- [ACD/Index Name]
[52591-10-3] [RN]
2-(4-hydroxybenzoyl)benzene-1,3,5-triol
52591-10-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443689/
Iriflophenone
MFCD20260852

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

Density: 1.5±0.1 g/cm3
Boiling Point: 482.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.6±21.9 °C
Index of Refraction: 1.718
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.85
ACD/KOC (pH 5.5): 480.55
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 6.60
ACD/KOC (pH 7.4): 79.57
Polar Surface Area: 98 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 83.1±3.0 dyne/cm
Molar Volume: 161.3±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.41E-008 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):  398.5
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.016E-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:  -13.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1004
   Biowin2 (Non-Linear Model)     :   0.9367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8581  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4036
   Biowin6 (MITI Non-Linear Model):   0.2546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1945
 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):  3.21E-006 Pa (2.41E-008 mm Hg)
  Log Koa (Koawin est  ): 16.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7726
      Log Koc:  3.888 

 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 = 0.601 (BCF = 3.989)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+012  hours   (1.06E+011 days)
    Half-Life from Model Lake : 2.776E+013  hours   (1.157E+012 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       3.02e-007       1.28         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 767 hr




                    

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