ChemSpider 2D Image | Tetramethyl 9,10-dihydroxy-2,3,6,7-anthracenetetracarboxylate | C22H18O10

Tetramethyl 9,10-dihydroxy-2,3,6,7-anthracenetetracarboxylate

  • Molecular FormulaC22H18O10
  • Average mass442.372 Da
  • Monoisotopic mass442.089996 Da
  • ChemSpider ID2029376

More details:

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

2,3,6,7-Anthracenetetracarboxylic acid, 9,10-dihydroxy-, tetramethyl ester [ACD/Index Name]
9,10-Dihydroxy-2,3,6,7-anthracènetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Tetramethyl 9,10-dihydroxy-2,3,6,7-anthracenetetracarboxylate [ACD/IUPAC Name]
Tetramethyl-9,10-dihydroxy-2,3,6,7-anthracentetracarboxylat [German] [ACD/IUPAC Name]
681458-92-4 [RN]
AC1MCNLF
AGN-PC-0KKG3S
AKOS004903292
MFCD01108380
tetramethyl 9,10-dihydroxyanthracene-2,3,6,7-tetracarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03843359 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 616.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 214.1±23.6 °C
    Index of Refraction: 1.658
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 75.75
    ACD/KOC (pH 5.5): 770.11
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 62.45
    ACD/KOC (pH 7.4): 634.88
    Polar Surface Area: 146 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 306.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-015  (Modified Grain method)
    Subcooled liquid VP: 2.65E-012 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):  2.311
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1963.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-022  atm-m3/mole
   Group Method:   5.11E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.436E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -19.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4653
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8952  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9340
   Biowin6 (MITI Non-Linear Model):   0.7454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9849
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.53E-010 Pa (2.65E-012 mm Hg)
  Log Koa (Koawin est  ): 22.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+003 
       Octanol/air (Koa) model:  3.37E+009 
   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 =   3.5270 E-12 cm3/molecule-sec
      Half-Life =     3.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.391 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    :  1.211E+006
      Log Koc:  6.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.599E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.167  days   
  Kb Half-Life at pH 7:       1.374  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.399 (BCF = 25.04)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-023 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.41E+019  hours   (1.004E+018 days)
    Half-Life from Model Lake : 2.629E+020  hours   (1.095E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       5.12e-010       72.8         1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.181           3.24e+003    0          
     Persistence Time: 765 hr

    Click to predict properties on the Chemicalize site


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