4-Methoxy-4-methyl-2-pentanone C7H14O2 structure

C7H14O2 structure
Molecular Formula C7H14O2
Average mass 130.185 Da
Density 0.9±0.1 g/cm3
Boiling Point 160.6±13.0 °C at 760 mmHg
Flash Point 41.3±13.4 °C
Molar Refractivity 36.2±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 25.1±3.0 dyne/cm
Molar Volume 147.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 2050 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10/20/2013 12:00:00 AM Alfa Aesar B21076
      10-20 Alfa Aesar B21076
      20-Oct Alfa Aesar B21076
      2-23-24/25 Alfa Aesar B21076
      23-24/25 Alfa Aesar B21076
      3 Alfa Aesar B21076
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21076
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B21076
      H226-H332 Alfa Aesar B21076
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar B21076
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B21076
  • Gas Chromatography
    • Retention Index (Kovats):

      844 (estimated with error: 89) NIST Spectra mainlib_76002, replib_160516, replib_229900, replib_288730
    • Retention Index (Normal Alkane):

      877 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107700; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius’ J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107700; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri
      910 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 107700; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) 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: 160.6±13.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 41.3±13.4 °C
Index of Refraction: 1.406
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 70.36
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 70.36
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 147.6±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) = 0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 142.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): -30.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.29 (Mean VP of Antoine & Grain methods)
 BP (exp database): 160 deg C
 VP (exp database): 2.20E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.507e+004
 log Kow used: 0.36 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.8e+005 mg/L (25 deg C)
 Exper. Ref: NORTON,LC & SCHERZINGER,RA (1961)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9751e+005 mg/L
 Wat Sol (Exper. database match) = 280000.00
 Exper. Ref: NORTON,LC & SCHERZINGER,RA (1961)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-006 atm-m3/mole
 Group Method: 1.90E-007 atm-m3/mole
 Exper Database: 1.93E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.250E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.36 (KowWin est)
 Log Kaw used: -4.103 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.463
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1611
 Biowin2 (Non-Linear Model) : 0.0116
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6682 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4745 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5627
 Biowin6 (MITI Non-Linear Model): 0.5986
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4396
 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): 293 Pa (2.2 mm Hg)
 Log Koa (Koawin est ): 4.463
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.02E-008 
 Octanol/air (Koa) model: 7.13E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.69E-007 
 Mackay model : 8.18E-007 
 Octanol/air (Koa) model: 5.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.3354 E-12 cm3/molecule-sec
 Half-Life = 2.467 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.606 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.94E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.684
 Log Koc: 0.226 

 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: 0.36 (estimated)

 Volatilization from Water:
 Henry LC: 1.93E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 347.3 hours (14.47 days)
 Half-Life from Model Lake : 3884 hours (161.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.77 59.2 1000 
 Water 52.1 900 1000 
 Soil 45 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 589 hr




 

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