ChemSpider 2D Image | Leucoquinizarin | C14H10O4

Leucoquinizarin

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID78672

More details:

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

1,4-Anthracenedione, 2,3-dihydro-9,10-dihydroxy- [ACD/Index Name]
17648-03-2 [RN]
2,3-DIHYDRO-9,10-DIHYDROXY-1,4-ANTHRACENEDIONE
241-631-3 [EINECS]
9,10-Dihydroxy-2,3-dihydro-1,4-anthracendion [German] [ACD/IUPAC Name]
9,10-Dihydroxy-2,3-dihydro-1,4-anthracenedione [ACD/IUPAC Name]
9,10-Dihydroxy-2,3-dihydro-1,4-anthracènedione [French] [ACD/IUPAC Name]
9,10-dihydroxy-2,3-dihydroanthracene-1,4-dione
Leucoquinizarin
MFCD00012251 [MDL number]
More...

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

452653_ALDRICH [DBID]
NSC 42299 [DBID]
NSC42299 [DBID]
ZINC00396169 [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: 575.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.0±26.6 °C
Index of Refraction: 1.744
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 607.41
ACD/KOC (pH 5.5): 3412.88
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 384.67
ACD/KOC (pH 7.4): 2161.34
Polar Surface Area: 75 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 79.4±3.0 dyne/cm
Molar Volume: 160.2±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  266.1
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0305e+005 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 :   1.32E-011  atm-m3/mole
   Group Method:   2.68E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.438E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8775
   Biowin2 (Non-Linear Model)     :   0.6178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4278
   Biowin6 (MITI Non-Linear Model):   0.2953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4080
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 12.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4032 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.7
      Log Koc:  2.706 

 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 = 0.779 (BCF = 6.009)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.903E+007  hours   (2.876E+006 days)
    Half-Life from Model Lake : 7.531E+008  hours   (3.138E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00485         2.48         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.305           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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