ChemSpider 2D Image | 1,3-INDANDIONE | C9H6O2

1,3-INDANDIONE

  • Molecular FormulaC9H6O2
  • Average mass146.143 Da
  • Monoisotopic mass146.036774 Da
  • ChemSpider ID11322

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1,3-INDANDIONE
1,3-Indanedione
1H-Inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
1H-Indene-1,3(2H)-dione [ACD/Index Name] [ACD/IUPAC Name]
1H-Indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
606-23-5 [RN]
[606-23-5]
1,3-Diketohydrindene
1,3-Dioxoindan
1,3-Indandion
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45790_RIEDEL [DBID]
AI3-00516 [DBID]
AIDS017987 [DBID]
AIDS-017987 [DBID]
BRN 1210061 [DBID]
I2002_ALDRICH [DBID]
NSC 26329 [DBID]
NSC 3797 [DBID]
NSC 6312 [DBID]
NSC26329 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1389 (estimated with error: 57) NIST Spectra mainlib_231926, replib_113071, replib_4267
    • Retention Index (Lee):

      232.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; Start time: 2 min; CAS no: 606235; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
      232 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 606235; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Linear):

      1358 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 606235; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 302.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 113.0±19.3 °C
Index of Refraction: 1.610
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.86
ACD/KOC (pH 5.5): 165.92
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.63
ACD/KOC (pH 7.4): 161.44
Polar Surface Area: 34 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 111.5±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) =  0.75
    Log Kow (Exper. database match) =  0.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000417  (Modified Grain method)
    MP  (exp database):  131.5 dec deg C
    Subcooled liquid VP: 0.00487 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):  2.376e+004
       log Kow used: 0.61 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (exp database)
  Log Kaw used:  -6.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6916
   Biowin2 (Non-Linear Model)     :   0.5069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5654
   Biowin6 (MITI Non-Linear Model):   0.6661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4494
 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):  0.649 Pa (0.00487 mm Hg)
  Log Koa (Koawin est  ): 7.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E-006 
       Octanol/air (Koa) model:  4.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0854 E-12 cm3/molecule-sec
      Half-Life =     9.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   118.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

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

 Volatilization from Water:
    Henry LC:  5.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+005  hours   (4973 days)
    Half-Life from Model Lake : 1.302E+006  hours   (5.426E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.135           236          1000       
   Water     37.1            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 586 hr




                    

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