ChemSpider 2D Image | Diosphenol | C10H16O2

Diosphenol

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID71356

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1-Methyl-4-isopropyl-1-cyclohexen-2-ol-3-one
1-p-Menthen-2-ol-3-one
207-704-9 [EINECS]
2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)- [ACD/Index Name]
2-Hydroxy-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one
2-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one
2-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one [ACD/IUPAC Name]
2-Hydroxy-6-isopropyl-3-méthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Hydroxy-6-isopropyl-3-methylcyclohex-2-en-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4221SIG7EK [DBID]
UNII:4221SIG7EK [DBID]
C09854 [DBID]
CHEBI:4632 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1288 (estimated with error: 89) NIST Spectra mainlib_70220
    • Retention Index (Normal Alkane):

      1273 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 490039; Active phase: ZB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 18, 2003, 510-514., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 490039; Active phase: ZB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008.) NIST Spectra nist ri
      1277 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 490039; Active phase: HP-1; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Antoniotti, S.; Alezra, N.; Fernandez, X.; Dunach, E., Catalytic epoxide oxidation: a novel access to flavouring and odorant .alpha.-diketones, Flavour Fragr. J., 19, 2004, 373-381.) NIST Spectra nist ri
      1309 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 45 C; End T: 240 C; End time: 5 min; Start time: 13 min; CAS no: 490039; Active phase: SPB-Sulfur; Carrier gas: He; Phase thickness: 4 um; Data type: Normal alkane RI; Authors: Mariaca, R.G.; Berger, T.F.H.; Gauch, R.; Imhof, M.I.; Jeangros, B.; Bosset, J.O., Occurrence of volatile mono- and sesquiterpenoids in highland and lowland plant species as possible precursors for flavor compounds in milk and dairy products, J. Agric. Food Chem., 45, 1997, 4423-4434.) NIST Spectra nist ri
      1784 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 490039; Active phase: CP-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ka, M.-H.; Choi, E.H.; Chun, H.-S.; Lee, K.-G., Antioxidative Activity of Volatile Extracts Isolated from Angelica tenuissimae Roots, Peppermint Leaves, Pine Needles, and Sweet Flag Leaves, J. Agric. Food Chem., 53, 2005, 4124-4129.) NIST Spectra nist ri
      1803 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 490039; Active phase: Innowax; Data type: Normal alkane RI; Authors: Antoniotti, S.; Alezra, N.; Fernandez, X.; Dunach, E., Catalytic epoxide oxidation: a novel access to flavouring and odorant .alpha.-diketones, Flavour Fragr. J., 19, 2004, 373-381.) NIST Spectra nist ri
      1831 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min => 220C(10min) => 1C/min =>240C; CAS no: 490039; Active phase: HP-Innowax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viljoen, A.; van Vuuren, S.; Ernst, E.; Klepser, M.; Demirci, B.; Baser, H.; van Wyk, B.-E., Osmitopsis asteriscoides (Asteraceae)-the antimicrobial activity and essential oil composition of a Cape-Dutch remedy, J. Ethnopharmacol., 88, 2003, 137-143.) NIST Spectra nist ri
      1830 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; Start time: 10 min; CAS no: 490039; Active phase: HP-Innowax FSC; Carrier gas: He; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Kirimer, N.; Duman, H., Composition of the essential oil of Micromeria dolichodontha P. H. Davis, Flavour Fragr. J., 12, 1997, 289-291.) NIST Spectra nist ri
    • Retention Index (Linear):

      1300 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 300 C; Start time: 1 min; CAS no: 490039; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Estrada-Reyes, R.; Hernandez, E.A.; Garcia-Argaez, A.; Hernandez, M.S.; Linares, E.; Bye, R.; Heinze, G.; Martinez-Vazquez, M., Comparative chemical composition of Agastache mexicana subsp. mexicana and A. mexicana subsp. xolocotziana, Biochem. Syst. Ecol., 32, 2004, 685-694.) 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: 285.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.9±6.0 kJ/mol
Flash Point: 119.9±19.9 °C
Index of Refraction: 1.501
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.67
ACD/KOC (pH 5.5): 249.44
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.37
ACD/KOC (pH 7.4): 244.77
Polar Surface Area: 37 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 161.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-005  (Modified Grain method)
    MP  (exp database):  83 deg C
    BP  (exp database):  109 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.000195 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):  139.7
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.636E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -2.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8330
   Biowin2 (Non-Linear Model)     :   0.7832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4930
   Biowin6 (MITI Non-Linear Model):   0.4523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0282
 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):  0.026 Pa (0.000195 mm Hg)
  Log Koa (Koawin est  ): 5.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  7.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00415 
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  5.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.0070 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.116 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.691 (BCF = 49.11)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.291  hours
    Half-Life from Model Lake :      199.2  hours   (8.3 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.42  percent
    Total to Air:                4.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           1.4          1000       
   Water     21.8            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.448           3.24e+003    0          
     Persistence Time: 422 hr




                    

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