ChemSpider 2D Image | 2-Methoxy-2-oxoethyl 9,10-dioxo-9,10-dihydro-1-anthracenecarboxylate | C18H12O6

2-Methoxy-2-oxoethyl 9,10-dioxo-9,10-dihydro-1-anthracenecarboxylate

  • Molecular FormulaC18H12O6
  • Average mass324.284 Da
  • Monoisotopic mass324.063385 Da
  • ChemSpider ID11737397

More details:

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

1-Anthracenecarboxylic acid, 9,10-dihydro-9,10-dioxo-, 2-methoxy-2-oxoethyl ester [ACD/Index Name]
2-Methoxy-2-oxoethyl 9,10-dioxo-9,10-dihydro-1-anthracenecarboxylate [ACD/IUPAC Name]
2-Methoxy-2-oxoethyl-9,10-dioxo-9,10-dihydro-1-anthracencarboxylat [German] [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydro-1-anthracènecarboxylate de 2-méthoxy-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 525.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 234.4±30.2 °C
Index of Refraction: 1.615
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.03
ACD/KOC (pH 5.5): 1454.85
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.03
ACD/KOC (pH 7.4): 1454.85
Polar Surface Area: 87 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 233.5±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  284.1
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -11.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9547
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7919  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7747
   Biowin6 (MITI Non-Linear Model):   0.7279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3256
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  8.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4301 E-12 cm3/molecule-sec
      Half-Life =     7.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.62
      Log Koc:  1.575 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.393E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.255  days   
  Kb Half-Life at pH 7:      12.549  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.200 (BCF = 0.6314)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.627E+010  hours   (1.095E+009 days)
    Half-Life from Model Lake : 2.866E+011  hours   (1.194E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       7.12e-007       179          1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement