4-Hydroxy-2-pentanone C5H10O2 structure – Flashcards

Flashcard maker : Sabrina Peterson

C5H10O2 structure
Molecular Formula C5H10O2
Average mass 102.132 Da
Density 1.0±0.1 g/cm3
Boiling Point 177.0±0.0 °C at 760 mmHg
Flash Point 60.8±12.4 °C
Molar Refractivity 26.7±0.3 cm3
Polarizability 10.6±0.5 10-24cm3
Surface Tension 31.0±3.0 dyne/cm
Molar Volume 106.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      817 (estimated with error: 89) NIST Spectra mainlib_154954
    • Retention Index (Normal Alkane):

      849.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 4161608; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 177.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.1±6.0 kJ/mol
Flash Point: 60.8±12.4 °C
Index of Refraction: 1.418
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.91
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.91
Polar Surface Area: 37 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 106.1±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) = -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.289 (Mean VP of Antoine & Grain methods)
 BP (exp database): 177 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.19E-009 atm-m3/mole
 Group Method: 1.51E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.884E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.79 (KowWin est)
 Log Kaw used: -6.885 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.095
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8645
 Biowin2 (Non-Linear Model) : 0.9023
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1110 (weeks )
 Biowin4 (Primary Survey Model) : 3.8076 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6867
 Biowin6 (MITI Non-Linear Model): 0.8561
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2780
 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): 34.3 Pa (0.257 mm Hg)
 Log Koa (Koawin est ): 6.095
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.75E-008 
 Octanol/air (Koa) model: 3.05E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.16E-006 
 Mackay model : 7E-006 
 Octanol/air (Koa) model: 2.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.7519 E-12 cm3/molecule-sec
 Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.625 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.08E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.79 (estimated)

 Volatilization from Water:
 Henry LC: 1.51E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.918E+005 hours (1.633E+004 days)
 Half-Life from Model Lake : 4.275E+006 hours (1.781E+005 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 0.0345 9.25 1000 
 Water 39.2 360 1000 
 Soil 60.7 720 1000 
 Sediment 0.0718 3.24e+003 0 
 Persistence Time: 568 hr




 

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