ChemSpider 2D Image | Catenarin | C15H10O6

Catenarin

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID9744

More details:

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

Catenarin
1,4,5,7-Tetrahydroxy-2-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4,5,7-Tetrahydroxy-2-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1,4,5,7-Tétrahydroxy-2-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione
476-46-0 [RN]
9,10-Anthracenedione, 1,4,5,7-tetrahydroxy-2-methyl- [ACD/Index Name]
Katenarin
1,3,8-trihydroxy-6-hydroxymethylanthraquinone
1,4,5,7-TETRAHYDROXY-2-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE
More...

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

BRN 2061086 [DBID]
CCRIS 5308 [DBID]
NSC 344022 [DBID]
NSC344022 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 629.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 348.6±28.0 °C
Index of Refraction: 1.781
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 885.99
ACD/KOC (pH 5.5): 4149.91
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 15.25
ACD/KOC (pH 7.4): 71.43
Polar Surface Area: 115 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 99.5±3.0 dyne/cm
Molar Volume: 169.1±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-012  (Modified Grain method)
    Subcooled liquid VP: 2.17E-010 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):  0.9227
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.525 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 :   8.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.429E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -13.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1428
   Biowin2 (Non-Linear Model)     :   0.9046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4191
   Biowin6 (MITI Non-Linear Model):   0.1901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 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):  2.89E-008 Pa (2.17E-010 mm Hg)
  Log Koa (Koawin est  ): 17.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  1.46E+005 
   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 = 200.6960 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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    :  2248
      Log Koc:  3.352 

 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 = 1.772 (BCF = 59.22)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+012  hours   (5.033E+010 days)
    Half-Life from Model Lake : 1.318E+013  hours   (5.491E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       3.41e-005       1.28         1000       
   Water     10.5            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.96            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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