2,4-OCTANEDIONE C8H14O2 structure

C8H14O2 structure
Molecular Formula C8H14O2
Average mass 142.196 Da
Density 0.9±0.1 g/cm3
Boiling Point 204.1±13.0 °C at 760 mmHg
Flash Point 72.5±16.8 °C
Molar Refractivity 39.2±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 29.4±3.0 dyne/cm
Molar Volume 154.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10161
  • Gas Chromatography
    • Retention Index (Kovats):

      1088 (estimated with error: 57) NIST Spectra mainlib_163340, replib_44320
      1079.34 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 130 C; CAS no: 14090870; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 69(10), 2004, 759-767.) NIST Spectra nist ri
      1083.01 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 150 C; CAS no: 14090870; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 69(10), 2004, 759-767.) NIST Spectra nist ri
      1086.32 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 170 C; CAS no: 14090870; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 69(10), 2004, 759-767.) NIST Spectra nist ri
      1091.42 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 190 C; CAS no: 14090870; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 69(10), 2004, 759-767.) 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: 204.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 72.5±16.8 °C
Index of Refraction: 1.420
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.63
ACD/KOC (pH 5.5): 260.30
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.42
ACD/KOC (pH 7.4): 257.08
Polar Surface Area: 34 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 154.8±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) = 1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): 6.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.43 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4082
 log Kow used: 1.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 53068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.80E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.971E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.53 (KowWin est)
 Log Kaw used: -5.496 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.026
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8019
 Biowin2 (Non-Linear Model) : 0.8729
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1383 (weeks )
 Biowin4 (Primary Survey Model) : 3.8672 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7231
 Biowin6 (MITI Non-Linear Model): 0.8634
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3206
 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): 52.8 Pa (0.396 mm Hg)
 Log Koa (Koawin est ): 7.026
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.68E-008 
 Octanol/air (Koa) model: 2.61E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.05E-006 
 Mackay model : 4.55E-006 
 Octanol/air (Koa) model: 0.000208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.2855 E-12 cm3/molecule-sec
 Half-Life = 1.468 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.617 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.3E-006 (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 = 0.475 (BCF = 2.983)
 log Kow used: 1.53 (estimated)

 Volatilization from Water:
 Henry LC: 7.8E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8952 hours (373 days)
 Half-Life from Model Lake : 9.776E+004 hours (4073 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.89 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 1.05 35.2 1000 
 Water 31.8 360 1000 
 Soil 67 720 1000 
 Sediment 0.0769 3.24e+003 0 
 Persistence Time: 530 hr




 

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