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Search term: C1CC=CC=2C(C3=CC=CC=C3C(C12)=O)=O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 1,2-Dihydro-9,10-anthracenedione | C14H10O2

1,2-Dihydro-9,10-anthracenedione

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID13189604

More details:






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

1,2-Dihydro-9,10-anthracendion [German] [ACD/IUPAC Name]
1,2-Dihydro-9,10-anthracenedione [ACD/IUPAC Name]
1,2-Dihydro-9,10-anthracènedione [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1,2-dihydro- [ACD/Index Name]
dihydroanthraquinone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 407.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 152.6±25.7 °C
Index of Refraction: 1.643
Molar Refractivity: 59.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.97
ACD/KOC (pH 5.5): 750.30
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.97
ACD/KOC (pH 7.4): 750.30
Polar Surface Area: 34 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 164.0±5.0 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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-006  (Modified Grain method)
    Subcooled liquid VP: 8.23E-005 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):  47.41
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.814E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -6.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.2926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4069
   Biowin6 (MITI Non-Linear Model):   0.2961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7165
 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):  0.011 Pa (8.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.00574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00978 
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8968 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.678 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.7
      Log Koc:  2.269 

 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 = 1.086 (BCF = 12.19)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.156E+005  hours   (1.315E+004 days)
    Half-Life from Model Lake : 3.443E+006  hours   (1.435E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0125          0.725        1000       
   Water     14.3            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.836           8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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