ChemSpider 2D Image | Methyl 1-hydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate | C16H10O5

Methyl 1-hydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate

  • Molecular FormulaC16H10O5
  • Average mass282.248 Da
  • Monoisotopic mass282.052826 Da
  • ChemSpider ID2145792

More details:

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

1-Hydroxy-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Hydroxy-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl ester
2-Anthracenecarboxylic acid, 9,10-dihydro-1-hydroxy-9,10-dioxo-, methyl ester [ACD/Index Name]
Methyl 1-hydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate [ACD/IUPAC Name]
Methyl-1-hydroxy-9,10-dioxo-9,10-dihydro-2-anthracencarboxylat [German] [ACD/IUPAC Name]
1-hydroxy-9,10-diketo-anthracene-2-carboxylic acid methyl ester
332102-66-6 [RN]
methyl 1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate
methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

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

BAS 01121652 [DBID]
BIM-0009196.P001 [DBID]
CBMicro_009159 [DBID]
MLS000026918 [DBID]
SMR000122894 [DBID]
ZINC04190787 [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: 479.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 183.0±22.2 °C
    Index of Refraction: 1.662
    Molar Refractivity: 72.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 803.70
    ACD/KOC (pH 5.5): 4132.29
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 199.40
    ACD/KOC (pH 7.4): 1025.24
    Polar Surface Area: 81 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 195.4±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-009  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  0.4175
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -9.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   0.9562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5656
   Biowin6 (MITI Non-Linear Model):   0.4302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3473
 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):  1.25E-005 Pa (9.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2210 E-12 cm3/molecule-sec
      Half-Life =     2.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.9
      Log Koc:  2.167 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.913E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.193  days   
  Kb Half-Life at pH 7:      41.926  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.104 (BCF = 127)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.67E+008  hours   (1.529E+007 days)
    Half-Life from Model Lake : 4.004E+009  hours   (1.668E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000228        49.2         1000       
   Water     9.29            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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