ChemSpider 2D Image | 2,4,4-trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one | C13H18O2

2,4,4-trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID4516172
  • Double-bond stereo - Double-bond stereo


More details:






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

2,4,4-trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-one
2,4,4-Trimethyl-3-[(1E)-3-oxo-1-buten-1-yl]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2,4,4-Trimethyl-3-[(1E)-3-oxo-1-buten-1-yl]-2-cyclohexen-1-one [ACD/IUPAC Name]
2,4,4-Triméthyl-3-[(1E)-3-oxo-1-butén-1-yl]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2,4,4-Trimethyl-3-[(1E)-3-oxo-1-butenyl]-2-cyclohexen-1-one
2,4,4-Trimethyl-3-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
249-851-1 [EINECS]
27185-77-9 [RN]
29790-29-2 [RN]
2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-
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  • Gas Chromatography
    • Retention Index (Kovats):

      1629 (estimated with error: 57) NIST Spectra mainlib_108577
    • Retention Index (Normal Alkane):

      1673 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 98910851; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1685 (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: 80 C; End T: 200 C; End time: 5 min; Start time: 5 min; CAS no: 98910851; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Facey, P.C.; Porter, R.B.R.; Reese, P.B.; Williams, L.A.D., Biological activity and chemical composition of the essential oil from Jamaican Hyptis verticillata Jacq., J. Agric. Food Chem., 53, 2005, 4774-4777.) NIST Spectra nist ri
    • Retention Index (Linear):

      1648 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; CAS no: 98910851; Active phase: HP-101; Carrier gas: N2; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds isolated from edible Korean chamchwi (Aster scaber Thunb), J. Agric. Food Chem., 41(10), 1993, 1693-1697.) NIST Spectra nist ri
      2025 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 32 C; End T: 220 C; Start time: 1 min; CAS no: 98910851; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Kjeldsen, F.; Christensen, L.P.; Edelenbos, M., Changes in volatile compounds of carrots (Daucus carota L.) during refrigerated and frozen storage, J. Agric. Food Chem., 51, 2003, 5400-5407.) 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: 323.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 121.1±21.8 °C
Index of Refraction: 1.530
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.90
ACD/KOC (pH 5.5): 263.30
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.90
ACD/KOC (pH 7.4): 263.30
Polar Surface Area: 34 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 200.1±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00063  (Modified Grain method)
    Subcooled liquid VP: 0.00254 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):  216.3
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.367 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.906E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -5.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4791
   Biowin2 (Non-Linear Model)     :   0.0724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4550
   Biowin6 (MITI Non-Linear Model):   0.3195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9873
 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):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 8.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  7.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.00616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.5146 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.215500 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.935 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.43
      Log Koc:  1.767 

 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 = 1.350 (BCF = 22.39)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.376E+004  hours   (989.8 days)
    Half-Life from Model Lake : 2.593E+005  hours   (1.08E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0323          0.735        1000       
   Water     20.9            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.232           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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