4-Hydroxy-5-methyl-2-hexanone C7H14O2 structure – Flashcards

Flashcard maker : Patrick Marsh

C7H14O2 structure
Molecular Formula C7H14O2
Average mass 130.185 Da
Density 0.9±0.1 g/cm3
Boiling Point 199.5±13.0 °C at 760 mmHg
Flash Point 78.0±12.4 °C
Molar Refractivity 36.0±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 30.3±3.0 dyne/cm
Molar Volume 139.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      951 (estimated with error: 89) NIST Spectra mainlib_161833
    • Retention Index (Linear):

      954 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 38836214; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Cioni, P.L.; Morelli, I., Differences in the fragrances of pollen and different floral parts of male and female flowers of Laurus nobilis, J. Agric. Food Chem., 50, 2002, 4647-4652.) 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: 199.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.7±6.0 kJ/mol
Flash Point: 78.0±12.4 °C
Index of Refraction: 1.429
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 52.81
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 52.81
Polar Surface Area: 37 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 139.5±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) = 0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 189.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -13.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.142 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.357e+005
 log Kow used: 0.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.9095e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.63E-009 atm-m3/mole
 Group Method: 3.62E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.032E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.12 (KowWin est)
 Log Kaw used: -6.638 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.758
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8511
 Biowin2 (Non-Linear Model) : 0.8611
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0490 (weeks )
 Biowin4 (Primary Survey Model) : 3.7671 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5530
 Biowin6 (MITI Non-Linear Model): 0.7095
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0325
 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): 16.9 Pa (0.127 mm Hg)
 Log Koa (Koawin est ): 6.758
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.77E-007 
 Octanol/air (Koa) model: 1.41E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.4E-006 
 Mackay model : 1.42E-005 
 Octanol/air (Koa) model: 0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.3960 E-12 cm3/molecule-sec
 Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.527 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.007
 Log Koc: 0.003 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.12 (estimated)

 Volatilization from Water:
 Henry LC: 3.62E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.845E+005 hours (7689 days)
 Half-Life from Model Lake : 2.013E+006 hours (8.389E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.0775 7.05 1000 
 Water 39 360 1000 
 Soil 60.8 720 1000 
 Sediment 0.0723 3.24e+003 0 
 Persistence Time: 552 hr




 

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New