2,6-Dimethyl-3-heptanone C9H18O structure

C9H18O structure
Molecular Formula C9H18O
Average mass 142.239 Da
Density 0.8±0.1 g/cm3
Boiling Point 170.3±8.0 °C at 760 mmHg
Flash Point 44.7±12.1 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 24.7±3.0 dyne/cm
Molar Volume 175.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      924 (estimated with error: 57) NIST Spectra mainlib_113728
    • Retention Index (Normal Alkane):

      985 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 280 C; End time: 4 min; Start time: 2 min; CAS no: 19549838; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dhanda, J.S.; Pegg, R.B.; Shand, P.J., Saskatchewan specialty livestock value-added program – Saskatchewan agri-food innovation fund (AFIF) Project #98000016, 2003.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 170.3±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 44.7±12.1 °C
Index of Refraction: 1.414
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.63
ACD/KOC (pH 5.5): 502.05
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.63
ACD/KOC (pH 7.4): 502.05
Polar Surface Area: 17 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 175.0±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) = 2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -41.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.41 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 528.8
 log Kow used: 2.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1103.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.71E-004 atm-m3/mole
 Group Method: 5.87E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.207E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.56 (KowWin est)
 Log Kaw used: -1.955 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.515
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6867
 Biowin2 (Non-Linear Model) : 0.6308
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8624 (weeks )
 Biowin4 (Primary Survey Model) : 3.6203 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4058
 Biowin6 (MITI Non-Linear Model): 0.4975
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1538
 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): 417 Pa (3.13 mm Hg)
 Log Koa (Koawin est ): 4.515
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.19E-009 
 Octanol/air (Koa) model: 8.04E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.6E-007 
 Mackay model : 5.75E-007 
 Octanol/air (Koa) model: 6.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.5786 E-12 cm3/molecule-sec
 Half-Life = 1.011 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.133 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.17E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 61.38
 Log Koc: 1.788 

 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 = 1.275 (BCF = 18.83)
 log Kow used: 2.56 (estimated)

 Volatilization from Water:
 Henry LC: 0.000587 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.407 hours
 Half-Life from Model Lake : 126.3 hours (5.261 days)

 Removal In Wastewater Treatment:
 Total removal: 22.84 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.75 percent
 Total to Air: 20.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.24 24.3 1000 
 Water 25.5 360 1000 
 Soil 69.1 720 1000 
 Sediment 0.196 3.24e+003 0 
 Persistence Time: 292 hr




 

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