ChemSpider 2D Image | 9,10-Dioxo-9,10-dihydro-1-anthracenyl 2-methylbenzoate | C22H14O4

9,10-Dioxo-9,10-dihydro-1-anthracenyl 2-methylbenzoate

  • Molecular FormulaC22H14O4
  • Average mass342.344 Da
  • Monoisotopic mass342.089203 Da
  • ChemSpider ID2777421

More details:

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

2-Méthylbenzoate de 9,10-dioxo-9,10-dihydro-1-anthracényle [French] [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydro-1-anthracenyl 2-methylbenzoate [ACD/IUPAC Name]
9,10-Dioxo-9,10-dihydro-1-anthracenyl-2-methylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-, 9,10-dihydro-9,10-dioxo-1-anthracenyl ester [ACD/Index Name]
(9,10-dioxoanthracen-1-yl) 2-methylbenzoate
486440-12-4 [RN]
9,10-dioxo-9,10-dihydroanthracen-1-yl 2-methylbenzoate
AC1MSRHR
AGN-PC-0KW456
MCULE-4880079250
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/15522006 [DBID]
ZINC04659169 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.2±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 254.3±29.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2089.90
    ACD/KOC (pH 5.5): 8282.15
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2089.90
    ACD/KOC (pH 7.4): 8282.15
    Polar Surface Area: 60 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 258.8±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-010  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  0.03209
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.787E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -9.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8271
   Biowin2 (Non-Linear Model)     :   0.8697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4047
   Biowin6 (MITI Non-Linear Model):   0.1658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1973
 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):  4.33E-006 Pa (3.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  62.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2981 E-12 cm3/molecule-sec
      Half-Life =     1.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3204
      Log Koc:  3.506 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.086E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.389  days   
  Kb Half-Life at pH 7:      73.889  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.267 (BCF = 184.7)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+008  hours   (5.406E+006 days)
    Half-Life from Model Lake : 1.415E+009  hours   (5.897E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00201         40.8         1000       
   Water     8.43            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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