Phorone C9H14O structure

C9H14O structure
Molecular Formula C9H14O
Average mass 138.207 Da
Density 0.9±0.1 g/cm3
Boiling Point 198.5±9.0 °C at 760 mmHg
Flash Point 79.4±0.0 °C
Molar Refractivity 43.6±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 25.5±3.0 dyne/cm
Molar Volume 161.0±3.0 cm3
  • 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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