3,5-Heptanedione C7H12O2 structure

C7H12O2 structure
Molecular Formula C7H12O2
Average mass 128.169 Da
Density 0.9±0.1 g/cm3
Boiling Point 183.1±13.0 °C at 760 mmHg
Flash Point 63.4±16.8 °C
Molar Refractivity 34.5±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 28.9±3.0 dyne/cm
Molar Volume 138.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      3 Alfa Aesar A18165
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A18165
      H226 Alfa Aesar A18165
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A18165
      Warning Alfa Aesar A18165
  • Gas Chromatography
    • Retention Index (Kovats):

      989 (estimated with error: 57) NIST Spectra mainlib_44322
      977 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 7424546; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Ho, D.K.M.; Vaughan, C.E., Gas chromatography of homologous esters. VII. The retention behaviour of pyruvate esters and related carbonyl and carboxyl compounds, J. Chromatogr., 106, 1975, 317-325.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      977 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 7424546; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) 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: 183.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 63.4±16.8 °C
Index of Refraction: 1.414
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.10
ACD/KOC (pH 5.5): 127.05
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 126.32
Polar Surface Area: 34 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 138.3±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) = 1.03
 Log Kow (Exper. database match) = 1.12
 Exper. Ref: Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): -5.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.11 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.033e+004
 log Kow used: 1.12 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6472e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.88E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.812E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.12 (exp database)
 Log Kaw used: -5.619 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.739
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7002
 Biowin2 (Non-Linear Model) : 0.5702
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8710 (weeks )
 Biowin4 (Primary Survey Model) : 3.6184 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7154
 Biowin6 (MITI Non-Linear Model): 0.8605
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0289
 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): 136 Pa (1.02 mm Hg)
 Log Koa (Koawin est ): 6.739
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.21E-008 
 Octanol/air (Koa) model: 1.35E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.97E-007 
 Mackay model : 1.76E-006 
 Octanol/air (Koa) model: 0.000108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.9872 E-12 cm3/molecule-sec
 Half-Life = 3.581 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 42.968 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.303
 Log Koc: 0.362 

 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 = 0.162 (BCF = 1.453)
 log Kow used: 1.12 (expkow database)

 Volatilization from Water:
 Henry LC: 5.88E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.127E+004 hours (469.7 days)
 Half-Life from Model Lake : 1.231E+005 hours (5128 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 85.9 1000 
 Water 35.2 360 1000 
 Soil 63.7 720 1000 
 Sediment 0.0724 3.24e+003 0 
 Persistence Time: 546 hr




 

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