ChemSpider 2D Image | 9,10-Dihydroxyanthracene | C14H10O2

9,10-Dihydroxyanthracene

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID19827

More details:






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

9,10-Anthracendiol [German] [ACD/IUPAC Name]
9,10-Anthracenediol [ACD/Index Name] [ACD/IUPAC Name]
9,10-Anthracènediol [French] [ACD/IUPAC Name]
9,10-Dihydroxyanthracene [Wiki]
Anthracene-9,10-diol
4981-66-2 [RN]
9TA
MFCD00796919 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 475.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 240.3±15.8 °C
Index of Refraction: 1.794
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.55
ACD/KOC (pH 5.5): 1541.66
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.48
ACD/KOC (pH 7.4): 1541.12
Polar Surface Area: 40 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 154.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-008  (Modified Grain method)
    Subcooled liquid VP: 5.02E-007 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):  14.71
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.78 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 :   5.56E-013  atm-m3/mole
   Group Method:   3.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.382E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8791
   Biowin2 (Non-Linear Model)     :   0.8630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8473  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2809
   Biowin6 (MITI Non-Linear Model):   0.1672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  6.69E-005 Pa (5.02E-007 mm Hg)
  Log Koa (Koawin est  ): 14.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  25.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 1.906 (BCF = 80.56)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.188E+009  hours   (9.116E+007 days)
    Half-Life from Model Lake : 2.387E+010  hours   (9.945E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       2.02e-005       1.28         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.567           3.24e+003    0          
     Persistence Time: 783 hr




                    

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