ChemSpider 2D Image | 5,6-Dihydroxy-7-phenyl-1H-phenalen-1-one | C19H12O3

5,6-Dihydroxy-7-phenyl-1H-phenalen-1-one

  • Molecular FormulaC19H12O3
  • Average mass288.297 Da
  • Monoisotopic mass288.078644 Da
  • ChemSpider ID167566

More details:






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

1H-Phenalen-1-one, 5,6-dihydroxy-7-phenyl- [ACD/Index Name]
5,6-Dihydroxy-7-phenyl-1H-phenalen-1-on [German] [ACD/IUPAC Name]
5,6-Dihydroxy-7-phenyl-1H-phenalen-1-one [ACD/IUPAC Name]
5,6-Dihydroxy-7-phényl-1H-phénalén-1-one [French] [ACD/IUPAC Name]
1H-Phenalen-1-one, 2,6-dihydroxy-9-phenyl- [ACD/Index Name]
1H-PHENALEN-1-ONE,2,6-DIHYDROXY-9-PHENYL-
2,6-Dihydroxy-9-phenyl-1H-phenalen-1-one [ACD/IUPAC Name]
2,6-dihydroxy-9-phenyl-1H-phenalen-1-one*1H-phenalen-1-one, 2,6-dihydroxy-9-phenyl-*phenylphenalenon*5,6-dihydroxy-7-phenylphenalen-1-one
2,6-dihydroxy-9-phenyl-1H-phenalen-1-one|1H-phenalen-1-one, 2,6-dihydroxy-9-phenyl-|phenylphenalenon|5,6-dihydroxy-7-phenylphenalen-1-one
27455-44-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 553.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 302.5±26.6 °C
Index of Refraction: 1.762
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 510.85
ACD/KOC (pH 5.5): 3003.24
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 193.01
ACD/KOC (pH 7.4): 1134.69
Polar Surface Area: 58 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 204.6±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-012  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  1.119
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9363 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.041E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -14.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9768
   Biowin2 (Non-Linear Model)     :   0.8888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1787
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0867
 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):  7.91E-008 Pa (5.93E-010 mm Hg)
  Log Koa (Koawin est  ): 18.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.9 
       Octanol/air (Koa) model:  1.09E+006 
   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 = 179.9587 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.113E+005
      Log Koc:  5.046 

 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 = 1.686 (BCF = 48.57)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+013  hours   (4.85E+011 days)
    Half-Life from Model Lake :  1.27E+014  hours   (5.291E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.27e-006       1.29         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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