ChemSpider 2D Image | 3-Methyl-1,6,8-tris[(trimethylsilyl)oxy]-9,10-anthraquinone | C24H34O5Si3

3-Methyl-1,6,8-tris[(trimethylsilyl)oxy]-9,10-anthraquinone

  • Molecular FormulaC24H34O5Si3
  • Average mass486.780 Da
  • Monoisotopic mass486.171417 Da
  • ChemSpider ID458208

More details:

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

3-Methyl-1,6,8-tris[(trimethylsilyl)oxy]-9,10-anthrachinon [German] [ACD/IUPAC Name]
3-Methyl-1,6,8-tris[(trimethylsilyl)oxy]-9,10-anthraquinone [ACD/IUPAC Name]
3-Méthyl-1,6,8-tris[(triméthylsilyl)oxy]-9,10-anthraquinone [French] [ACD/IUPAC Name]
3-Methyl-1,6,8-tris[(trimethylsilyl)oxy]anthra-9,10-quinone
9,10-Anthracenedione, 3-methyl-1,6,8-tris[(trimethylsilyl)oxy]- [ACD/Index Name]
1,3,8-Trihydroxy-6-methylanthraquinone, O,O;,O''-tris(trimethylsilyl)-
Anthraquinone, 1,3,8-trihydroxy-6-methyl, tris-TMS
Anthraquinone, 1,6,8-tris-hydroxy-3-methyl, tris-TMS
Emodin, tri-TMS

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

  • Gas Chromatography

    • Retention Index (Kovats):

      2963 (estimated with error: 89) NIST Spectra mainlib_103024
      2883 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 200 C; End T: 300 C; CAS no: 7336745; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lewis, D.C.; Shibamoto, T., Analysis of toxic anthraquinones and related compounds with fused silica capillary column, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 280-282.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 208.9±24.3 °C
Index of Refraction: 1.518
Molar Refractivity: 137.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -4.66
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.36
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.36
Polar Surface Area: 62 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 453.6±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) =  9.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-010  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  5.652e-007
       log Kow used: 9.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011588 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.46  (KowWin est)
  Log Kaw used:  -6.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5841
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0036  (months      )
   Biowin4 (Primary Survey Model) :   3.0324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4226
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4173
 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):  3.08E-006 Pa (2.31E-008 mm Hg)
  Log Koa (Koawin est  ): 16.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  3.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1784 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.476E+005
      Log Koc:  5.811 

 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 = 0.602 (BCF = 4.002)
       log Kow used: 9.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.691E+005  hours   (1.121E+004 days)
    Half-Life from Model Lake : 2.936E+006  hours   (1.223E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0193          2.25         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67.3            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

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