2,2,4,4-Tetramethyl-3-pentanone C9H18O structure – Flashcards

Flashcard maker : Adam Howard

C9H18O structure
Molecular Formula C9H18O
Average mass 142.239 Da
Density 0.8±0.1 g/cm3
Boiling Point 152.2±8.0 °C at 760 mmHg
Flash Point 32.8±0.0 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 23.9±3.0 dyne/cm
Molar Volume 174.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -25.2 °C Jean-Claude Bradley Open Melting Point Dataset 18846
    • Experimental Boiling Point:

      151-153 °C Oxford University Chemical Safety Data (No longer updated) More details
      152-153 °C Matrix Scientific
      152-153 °C Alfa Aesar H53464
      152-153 °C Matrix Scientific 004268
      152-153 °C SynQuest 192, 2117-1-06
    • Experimental Optical Rotation:

      1.419 Matrix Scientific 004268
    • Experimental Flash Point:

      34 °C Oxford University Chemical Safety Data (No longer updated) More details
      34 °C Alfa Aesar
      34 °F (1.1111 °C)
      Alfa Aesar H53464
      32 °C SynQuest 192, 2117-1-06
    • Experimental Gravity:

      20 g/mL SynQuest 2117-1-06
      0.824 g/mL Alfa Aesar H53464
      0.824 g/mL Matrix Scientific 004268
      0.824 g/mL SynQuest 2117-1-06
    • Experimental Refraction Index:

      1.419 Matrix Scientific 004268
      1.419 SynQuest 192, 2117-1-06
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      10 Alfa Aesar H53464
      3 Alfa Aesar H53464
      FLAMMABLE Matrix Scientific 004268
      Flammable SynQuest 192, 2117-1-06
      GHS02 Biosynth W-104206
      H226 Alfa Aesar H53464
      H226 Biosynth W-104206
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar H53464
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar H53464
      Warning Biosynth W-104206
  • Gas Chromatography
    • Retention Index (Kovats):

      883 (estimated with error: 57) NIST Spectra mainlib_156453, replib_162702, replib_109776
      900 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 815247; Active phase: OV-1; Data type: Kovats RI; Authors: Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 19(3), 2006, 243-247.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      900 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 815247; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199.) NIST Spectra nist ri
      930 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 815247; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
    • Retention Index (Linear):

      916.7 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 815247; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) 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: 152.2±8.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 32.8±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.89
ACD/KOC (pH 5.5): 764.38
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.89
ACD/KOC (pH 7.4): 764.38
Polar Surface Area: 17 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 174.3±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) = 2.49
 Log Kow (Exper. database match) = 3.00
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 141.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): -29.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.7 (Mean VP of Antoine & Grain methods)
 MP (exp database): -25.2 deg C
 BP (exp database): 152 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 224.6
 log Kow used: 3.00 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2380.1 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: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.916E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.00 (exp database)
 Log Kaw used: -1.955 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.955
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3188
 Biowin2 (Non-Linear Model) : 0.0516
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4381 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3134 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5444
 Biowin6 (MITI Non-Linear Model): 0.5417
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7017
 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): 575 Pa (4.31 mm Hg)
 Log Koa (Koawin est ): 4.955
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.22E-009 
 Octanol/air (Koa) model: 2.21E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.89E-007 
 Mackay model : 4.18E-007 
 Octanol/air (Koa) model: 1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.1824 E-12 cm3/molecule-sec
 Half-Life = 3.361 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 40.332 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.03E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.46
 Log Koc: 1.585 

 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 = 1.610 (BCF = 40.74)
 log Kow used: 3.00 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000271 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.794 hours
 Half-Life from Model Lake : 141.4 hours (5.891 days)

 Removal In Wastewater Treatment:
 Total removal: 16.13 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 5.21 percent
 Total to Air: 10.81 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.76 80.7 1000 
 Water 14.7 900 1000 
 Soil 81.2 1.8e+003 1000 
 Sediment 0.334 8.1e+003 0 
 Persistence Time: 786 hr




 

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