ChemSpider 2D Image | 1,4-Dihydroxy-2-phenoxy-9,10-anthraquinone | C20H12O5

1,4-Dihydroxy-2-phenoxy-9,10-anthraquinone

  • Molecular FormulaC20H12O5
  • Average mass332.306 Da
  • Monoisotopic mass332.068481 Da
  • ChemSpider ID2114409

More details:

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

1,4-Dihydroxy-2-phenoxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Dihydroxy-2-phenoxy-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Dihydroxy-2-phénoxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1,4-dihydroxy-2-phenoxy- [ACD/Index Name]
1,4-DIHYDROXY-2-PHENOXY-9,10-DIHYDROANTHRACENE-9,10-DIONE
1,4-dihydroxy-2-phenoxyanthra-9,10-quinone
1,4-Dihydroxy-2-phenoxyanthracene-9,10-dione
18015-41-3 [RN]
5249-37-6 [RN]

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

BIM-0015272.P001 [DBID]
CBMicro_015119 [DBID]
ZINC04976044 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 195.2±23.6 °C
Index of Refraction: 1.714
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4622.63
ACD/KOC (pH 5.5): 14329.17
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 653.93
ACD/KOC (pH 7.4): 2027.06
Polar Surface Area: 84 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 226.5±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-013  (Modified Grain method)
    Subcooled liquid VP: 7.85E-011 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):  0.09251
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.571E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -10.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0946
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3648
   Biowin6 (MITI Non-Linear Model):   0.1301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3444
 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):  1.05E-008 Pa (7.85E-011 mm Hg)
  Log Koa (Koawin est  ): 15.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  287 
       Octanol/air (Koa) model:  713 
   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 =  28.1960 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.552 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    :  8046
      Log Koc:  3.906 

 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 = 2.429 (BCF = 268.6)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.969E+008  hours   (3.737E+007 days)
    Half-Life from Model Lake : 9.784E+009  hours   (4.077E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.0679          9.1          1000       
   Water     8.18            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  25.8            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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