ChemSpider 2D Image | Ethyl 1-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-2-oxocyclopentanecarboxylate | C17H16O6

Ethyl 1-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-2-oxocyclopentanecarboxylate

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID2106292

More details:

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

1-(2-Hydroxy-1,3-dioxo-2,3-dihydro-1H-indén-2-yl)-2-oxocyclopentanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-(2,3-dihydro-2-hydroxy-1,3-dioxo-1H-inden-2-yl)-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl 1-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-2-oxocyclopentanecarboxylate [ACD/IUPAC Name]
Ethyl-1-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-2-oxocyclopentancarboxylat [German] [ACD/IUPAC Name]
352544-23-1 [RN]
AC1MCZ8B
ADUJFQIHXMFIBW-UHFFFAOYSA-N
AGN-PC-0JW1X5
Ambcb5115805
CBChromo1_000229
More...

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

CBDivE_000966 [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: 515.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 190.9±23.6 °C
    Index of Refraction: 1.622
    Molar Refractivity: 76.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.73
    ACD/KOC (pH 5.5): 375.31
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 26.96
    ACD/KOC (pH 7.4): 364.99
    Polar Surface Area: 98 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 71.2±3.0 dyne/cm
    Molar Volume: 218.4±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-011  (Modified Grain method)
    Subcooled liquid VP: 1.93E-009 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):  1.06e+005
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6342e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -13.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4238
   Biowin2 (Non-Linear Model)     :   0.0990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1487  (months      )
   Biowin4 (Primary Survey Model) :   3.2468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7452
   Biowin6 (MITI Non-Linear Model):   0.6852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6315
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 12.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  0.726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8372 E-12 cm3/molecule-sec
      Half-Life =     1.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.58
      Log Koc:  1.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.301E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.688E+004  years  
  Kb Half-Life at pH 7: 1.688E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.129E+011  hours   (2.137E+010 days)
    Half-Life from Model Lake : 5.596E+012  hours   (2.332E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.42e-005       29           1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement