ChemSpider 2D Image | 1-Indanone | C9H8O

1-Indanone

  • Molecular FormulaC9H8O
  • Average mass132.159 Da
  • Monoisotopic mass132.057510 Da
  • ChemSpider ID6479

More details:






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

1,3-Indanone
1H-Inden-1-one, 2,3-dihydro- [ACD/Index Name]
1-Indanon [German] [ACD/IUPAC Name]
1-Indanone [ACD/IUPAC Name]
1-Indanone [French] [ACD/IUPAC Name]
1-Oxoindane
201-470-1 [EINECS]
83-33-0 [RN]
Indan-1-on
More...

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

V7021Y717I [DBID]
56880_FLUKA [DBID]
AI3-11798 [DBID]
bmse000496 [DBID]
BR-44115 [DBID]
C01504 [DBID]
c0395 [DBID]
CCRIS 4693 [DBID]
CHEBI:17404 [DBID]
I-0700 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-39504]
    • Safety:

      20/21/22 Novochemy [NC-39504]
      20/21/36/37/39 Novochemy [NC-39504]
      22 Alfa Aesar A11056
      36 Alfa Aesar A11056
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11056
      GHS07; GHS09 Novochemy [NC-39504]
      H302 Alfa Aesar A11056
      H304; H332 Novochemy [NC-39504]
      Harmful/Irritant SynQuest 2717-1-01
      IRRITANT Matrix Scientific 074958
      Irritant SynQuest 227, 2717-1-01
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-39504]
      P264-P270-P301+P312-P330-P501a Alfa Aesar A11056
      R22 Novochemy [NC-39504]
      Warning Alfa Aesar A11056
      Warning Novochemy [NC-39504]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11056
    • Target Organs:

      Intermediates TargetMol T0564
    • Chemical Class:

      An indanone that consists of 2,3-dihydro-1<element>H</element>-indene substituted by an oxo group at position 1. ChEBI CHEBI:17404
      An indanone that consists of 2,3-dihydro-1H-indene substituted by an oxo group at position 1. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17404
    • Bio Activity:

      Others TargetMol T0564
  • Gas Chromatography
    • Retention Index (Kovats):

      1218 (estimated with error: 57) NIST Spectra mainlib_231942, replib_113046, replib_151525
    • Retention Index (Lee):

      218.86 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 83330; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri
      216.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 83330; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420.) NIST Spectra nist ri
      218 (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: 83330; 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
    • Retention Index (Normal Alkane):

      1282.3 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 83330; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1278.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 83330; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1320 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 95C =>10C/min => 270C (10min); CAS no: 83330; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Zumalacarregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 44(4), 1996, 255-273.) NIST Spectra nist ri
      1964 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 240 C; Start time: 2 min; CAS no: 83330; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Barrio, M.E.; Lliberia, J.Ll.; Comellas, L.; Broto-Puig, F., Pyrolysis-gas chromatography applied to the study of organic matter evolution in sewage sludge-amended soils using nitrogen-phosphorus, flame ionization and mass spectrometric detection, J. Chromatogr. A, 719, 1996, 131-139.) NIST Spectra nist ri
      1973 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 83330; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri
    • Retention Index (Linear):

      1307 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C =>5C/min =>85C(1min) =>3C/min =>165C=> 10C/min => 280C(3min); CAS no: 83330; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet, V.; Serot, T.; Cardinal, M.; Knockaert, C.; Prost, C., Olfactometric Determination of the Most Potent Odor-Active Compounds in Salmon Muscle (Salmo salar) Smoked by Using Four Smoke Generation Techniques, J. Agric. Food Chem., 55, 2007, 4518-4525.) NIST Spectra nist ri
      1292 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 83330; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 244.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 111.7±0.0 °C
Index of Refraction: 1.585
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.62
ACD/KOC (pH 5.5): 344.72
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.62
ACD/KOC (pH 7.4): 344.72
Polar Surface Area: 17 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 115.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0267  (Modified Grain method)
    MP  (exp database):  42 deg C
    BP  (exp database):  243 deg C
    Subcooled liquid VP: 0.0381 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):  1427
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1930.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-006  atm-m3/mole
   Group Method:   1.47E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.254E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -3.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7461
   Biowin2 (Non-Linear Model)     :   0.7784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8098  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4336
   Biowin6 (MITI Non-Linear Model):   0.5340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1793
 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):  5.08 Pa (0.0381 mm Hg)
  Log Koa (Koawin est  ): 5.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-007 
       Octanol/air (Koa) model:  1.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-005 
       Mackay model           :  4.72E-005 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2994 E-12 cm3/molecule-sec
      Half-Life =     1.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.11
      Log Koc:  1.969 

 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 = 0.084 (BCF = 1.212)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        459  hours   (19.13 days)
    Half-Life from Model Lake :       5104  hours   (212.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            35.2         1000       
   Water     29.6            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 447 hr




                    

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