ChemSpider 2D Image | 10-Hydroxy-10-phenyl-9(10H)-anthracenone | C20H14O2

10-Hydroxy-10-phenyl-9(10H)-anthracenone

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID305062

More details:

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

10-Hydroxy-10-phenyl-9(10H)-anthracenon [German] [ACD/IUPAC Name]
10-Hydroxy-10-phenyl-9(10H)-anthracenone [ACD/IUPAC Name]
10-Hydroxy-10-phényl-9(10H)-anthracénone [French] [ACD/IUPAC Name]
10-Hydroxy-10-phenylanthracen-9(10H)-one
9(10H)-Anthracenone, 10-hydroxy-10-phenyl- [ACD/Index Name]
9,10-Dihydro-9-hydroxy-10-oxo-9-phenylanthracene
10-hydroxy-10-phenyl-9-anthrone
10-hydroxy-10-phenylanthracen-9-one
5146-30-5 [RN]
AC1L7ZRB
More...

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

AP-782/41885517 [DBID]
NSC400785 [DBID]
ZINC04100579 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 202.7±15.5 °C
Index of Refraction: 1.685
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.78
ACD/KOC (pH 5.5): 1923.16
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.77
ACD/KOC (pH 7.4): 1923.13
Polar Surface Area: 37 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 222.2±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  1.009
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5622
   Biowin2 (Non-Linear Model)     :   0.1924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9124
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 14.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  38.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2677 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3628
      Log Koc:  3.560 

 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 = 1.674 (BCF = 47.18)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.27E+008  hours   (1.779E+007 days)
    Half-Life from Model Lake : 4.659E+009  hours   (1.941E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00146         20.9         1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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