ChemSpider 2D Image | Leptospermone | C15H22O4

Leptospermone

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID2340805

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)- [ACD/Index Name]
1,3,5-Cyclohexanetrione, 6-isovaleryl-2,2,4,4-tetramethyl-
2,2,4,4-Tetramethyl-6-(3-methylbutanoyl)-1,3,5-cyclohexanetrione [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-6-(3-méthylbutanoyl)-1,3,5-cyclohexanetrione [French] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-6-(3-methylbutanoyl)-1,3,5-cyclohexantrion [German] [ACD/IUPAC Name]
2F8XBE046L
567-75-9 [RN]
Leptospermone [Wiki]
2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)cyclohexane-1,3,5-trione
2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2078 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 240 C; CAS no: 567759; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Christoph, F., Chemische Zuzammensetzung und antimikrobielle Eigenschaften der atherischen Ole von Leptospermum scoparium J. R. et G. Forst. und anderer Teebaumole der Gattungen Kunzea, Leptospermum und Melaleuca unter besonderer Berucksichtigung von Handelsolen, Dissertation, University of Hamburg, Germany, 2001, 196.) NIST Spectra nist ri

    • Retention Index (Linear):

      1592 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 6 min; CAS no: 567759; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) NIST Spectra nist ri
      1596 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 160 C; CAS no: 567759; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perry, N.B.; van Klink, J.W.; Brennan, N.J.; Harris, W.; Anderson, R.E.; Douglas, M.H.; Smallfield, B.M., Essential oils from New Zealand manuka and kanuka: chemotaxonomy of Kunzea, Phytochemistry, 45(8), 1997, 1605-1612.) NIST Spectra nist ri
      1620 (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: 3 K/min; Start T: 60 C; End T: 240 C; Start time: 2 min; CAS no: 567759; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Batista-Pereira, L.G.; Fernandes, J.B.; Correa, A.G.; da Silva, M.F.G.F.; Vieira, P.C., Electrophysiological responses of eucalyptus brown looper Thyrinteina arnobia to essential oils of seven Eucalyptus species, J. Braz. Chem. Soc., 17(3), 2006, 555-561.) NIST Spectra nist ri
      1631 (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: 50 C; End T: 250 C; Start time: 2 min; CAS no: 567759; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Su, Y.-C.; Ho, C.-L.; Wang, E.I.-C.; Chang, S.-T., Antifungal activities and chemical compositions of essential oils from leaves of four eucalypts, Taiwan J. For. Sci., 21(1), 2006, 49-61.) NIST Spectra nist ri
      2121 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 567759; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 405.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 171.6±11.6 °C
Index of Refraction: 1.462
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 9.34
ACD/KOC (pH 5.5): 116.42
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.38
Polar Surface Area: 68 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 253.9±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-006  (Modified Grain method)
    Subcooled liquid VP: 6.88E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7124
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6785e+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 :   3.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.376E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -11.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2802
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0964  (months      )
   Biowin4 (Primary Survey Model) :   3.0677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5396
   Biowin6 (MITI Non-Linear Model):   0.3286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9778
 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):  0.00917 Pa (6.88E-005 mm Hg)
  Log Koa (Koawin est  ): 17.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  2.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7022 E-12 cm3/molecule-sec
      Half-Life =     0.914 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  410.4
      Log Koc:  2.613 

 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 = 3.294 (BCF = 1968)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.625E+010  hours   (1.094E+009 days)
    Half-Life from Model Lake : 2.864E+011  hours   (1.193E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       1.34e-007       21.9         1000       
   Water     5.38            1.44e+003    1000       
   Soil      70              2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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