ChemSpider 2D Image | Phorone | C9H14O

Phorone

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID10007

More details:



Featured data source



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

2,5-Heptadien-4-one, 2,6-dimethyl- [ACD/Index Name]
2,6-Dimethyl-2,5-heptadien-4-on [German] [ACD/IUPAC Name]
2,6-Dimethyl-2,5-heptadien-4-one [ACD/IUPAC Name]
2,6-Diméthyl-2,5-heptadién-4-one [French] [ACD/IUPAC Name]
2,6-Dimethyl-2,5-heptadiene-4-one
2,6-Dimethylhepta-2,5-dien-4-one
207-986-3 [EINECS]
504-20-1 [RN]
8F20OEI0MV
Diisobutenyl ketone
More...

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

149233_ALDRICH [DBID]
79358_FLUKA [DBID]
AI3-00047 [DBID]
BRN 1699751 [DBID]
CCRIS 4350 [DBID]
CCRIS 4693 [DBID]
CHEBI:35572 [DBID]
NSC 38718 [DBID]
NSC38718 [DBID]
NSC403517 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-20665]
    • Safety:

      20/21/36/37/39 Novochemy [NC-20665]
      36/37/38 Novochemy [NC-20665]
      GHS02; GHS07; GHS09 Novochemy [NC-20665]
      H304; H332 Novochemy [NC-20665]
      IRRITANT Matrix Scientific 074268
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-20665]
      R22 Novochemy [NC-20665]
      Warning Novochemy [NC-20665]
  • Gas Chromatography
    • Retention Index (Kovats):

      1022 (estimated with error: 57) NIST Spectra mainlib_118743, replib_134100, replib_3539, replib_151194
    • Retention Index (Normal Alkane):

      1092 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 504201; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri
      1492.9 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>2C/min =>60C =>5C/min =>200C =>25C/min =>250C (10min); CAS no: 504201; Active phase: CP-Wax 52CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsakiris, A.; Sipsas, V.; Bekatorou, A.; Mallouchos, A.; Koutinas, A.A., Red wine making by immobilized cells and influence on volatile composition, J. Agric. Food Chem., 52, 2004, 1357-1363.) NIST Spectra nist ri
    • Retention Index (Linear):

      1564 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 504201; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 198.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.454
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.26
ACD/KOC (pH 5.5): 1014.78
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.26
ACD/KOC (pH 7.4): 1014.78
Polar Surface Area: 17 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 161.0±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.503  (Modified Grain method)
    MP  (exp database):  28 deg C
    BP  (exp database):  197.5 deg C
    VP  (exp database):  2.77E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.297 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  435.9
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -2.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.6441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4327
   Biowin6 (MITI Non-Linear Model):   0.3784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0211
 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):  39.6 Pa (0.297 mm Hg)
  Log Koa (Koawin est  ): 5.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-008 
       Octanol/air (Koa) model:  3.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-006 
       Mackay model           :  6.06E-006 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3740 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.091 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 4.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.12
      Log Koc:  1.779 

 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 = 1.366 (BCF = 23.21)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.483  hours
    Half-Life from Model Lake :        202  hours   (8.418 days)

 Removal In Wastewater Treatment:
    Total removal:               7.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.52  percent
    Total to Air:                4.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.188           1.29         1000       
   Water     24.2            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.227           3.24e+003    0          
     Persistence Time: 405 hr




                    

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