Methyl 3-oxopentanoate C6H10O3 structure

Flashcard maker : Lily Taylor

C6H10O3 structure
Molecular Formula C6H10O3
Average mass 130.142 Da
Density 1.0±0.1 g/cm3
Boiling Point 207.8±0.0 °C at 760 mmHg
Flash Point 71.1±0.0 °C
Molar Refractivity 31.7±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 30.3±3.0 dyne/cm
Molar Volume 128.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -35 °C SynQuest
      -35 °C SynQuest 64518, 2129-1-X6
      -35 °C LabNetwork LN00120920
      -35 °C BIONET-Key Organics GS-3030
    • Experimental Boiling Point:

      73-74 deg C / 5 mm (236.524-237.9533 °C / 760 mmHg)
      Alfa Aesar
      73-74 ° / 5 mm (236.524-237.9533 °C / 760 mmHg)
      Matrix Scientific
      73-74 °C / 5 mm (236.524-237.9533 °C / 760 mmHg)
      Alfa Aesar B24848
      73-74 °C / 5 mm (236.524-237.9533 °C / 760 mmHg)
      Matrix Scientific 011295
      73-74 °C / 5 mmHg (236.524-237.9533 °C / 760 mmHg)
      SynQuest 64518, 2129-1-X6
      73-74 °C / 5 mm (236.524-237.9533 °C / 760 mmHg)
      Oakwood
      [023871]
      73-74 °C / 5 mm (236.524-237.9533 °C / 760 mmHg)
      LabNetwork LN00120920
    • Experimental Optical Rotation:

      1.422 Matrix Scientific 011295
    • Experimental Flash Point:

      71 °C Alfa Aesar
      71 °C Alfa Aesar
      71 °F (21.6667 °C)
      Alfa Aesar B24848
      71 °C SynQuest 64518, 2129-1-X6
      71 °C Oakwood
      [023871]
      71 °C LabNetwork LN00120920
    • Experimental Gravity:

      20 g/mL Merck Millipore 2765
      20 g/l Merck Millipore 2765, 818492
      1.037 g/mL Alfa Aesar B24848
      1.037 g/mL Matrix Scientific 011295
      1.037 g/mL SynQuest 2129-1-X6
      1.037 g/mL Oakwood
      [023871]
      1.037 g/mL Fluorochem
      1.037 g/l Fluorochem 023871
    • Experimental Refraction Index:

      1.422 Alfa Aesar B24848
      1.422 Matrix Scientific 011295
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24848
      IRRITANT Matrix Scientific 011295
      Irritant/Keep Cold SynQuest 2129-1-X6, 64518
  • Gas Chromatography
    • Retention Index (Kovats):

      921 (estimated with error: 89) NIST Spectra mainlib_237543, replib_202255
    • Retention Index (Normal Alkane):

      1522 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; Start time: 4 min; CAS no: 30414530; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimoda, M.; Shiratsuchi, H.; Minegishi, Y.; Osajima, Y., Flavor deterioration of nonfermented coarse-cut sausage during storage. Flavor as a factor of quality for nonfermented sausage. 2, J. Agric. Food Chem., 41(6), 1993, 946-950.) NIST Spectra nist ri
    • Retention Index (Linear):

      1522 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 30 min; Start time: 4 min; CAS no: 30414530; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) 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: 207.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.408
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 38.59
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 38.56
Polar Surface Area: 43 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 128.2±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) = -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): -19.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.63 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.37e+005
 log Kow used: -0.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9032e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.037E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.20 (KowWin est)
 Log Kaw used: -5.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.993
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8666
 Biowin2 (Non-Linear Model) : 0.9917
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0293 (weeks )
 Biowin4 (Primary Survey Model) : 3.8667 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8861
 Biowin6 (MITI Non-Linear Model): 0.9501
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5089
 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): 199 Pa (1.49 mm Hg)
 Log Koa (Koawin est ): 4.993
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.51E-008 
 Octanol/air (Koa) model: 2.42E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.45E-007 
 Mackay model : 1.21E-006 
 Octanol/air (Koa) model: 1.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6657 E-12 cm3/molecule-sec
 Half-Life = 6.421 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 77.058 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.77E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.001
 Log Koc: 0.301 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.704E-001 L/mol-sec
 Kb Half-Life at pH 8: 14.063 days 
 Kb Half-Life at pH 7: 140.631 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.20 (estimated)

 Volatilization from Water:
 Henry LC: 1.57E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4255 hours (177.3 days)
 Half-Life from Model Lake : 4.652E+004 hours (1938 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.44 154 1000 
 Water 41.3 360 1000 
 Soil 56.2 720 1000 
 Sediment 0.076 3.24e+003 0 
 Persistence Time: 475 hr




 

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