ChemSpider 2D Image | Hinokitiol | C10H12O2

Hinokitiol

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID3485

More details:



Featured data source



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

?-Thujaplicin
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)- [ACD/Index Name]
2,4,6-cycloheptatrien-1-one, 2-hydroxy-6-(1-methylethyl)- [ACD/Index Name]
207-880-7 [EINECS]
2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one
2-Hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-on
2-Hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

469521_ALDRICH [DBID]
AI3-28398 [DBID]
AIDS011942 [DBID]
AIDS-011942 [DBID]
Bio2_000343 [DBID]
Bio2_000823 [DBID]
BRN 2045206 [DBID]
C09904 [DBID]
D04876 [DBID]
KBio2_000365 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from <ital>Thuja plicata</ital> and <ital>Chamaecyparis obtusa</ital>, it exhibits antimicrobial activities. ChEBI CHEBI:10447
    • Compound Source:

      Occurs in Juniperus conferta and the heartwood of Thuja plicata . Also from Thuja occidentalis, Thuja dolabrata, Thuja standishii, Cupressus spp., and Juniperus spp. Zerenex Molecular [ZBioX-0290]
    • Bio Activity:

      Phytoncide; Zerenex Molecular [ZBioX-0290]
  • Gas Chromatography
    • Retention Index (Kovats):

      1311 (estimated with error: 89) NIST Spectra mainlib_292009, replib_230996
    • Retention Index (Linear):

      1559 (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: 75 C; End T: 230 C; Start time: 10 min; CAS no: 499445; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: bin Jantan, I.; Yassin, M.S.M.; Chin, C.B.; Chen, L.L.; Sim. N.L., Antifungal activity of the essential oils of nine Zingiberaceae species, Pharm. Biol., 41(5), 2003, 392-397., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; End time: 1 min; Start time: 10 min; CAS no: 499445; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: bin Jantan, I.; Basni, I.; Ahmad, A.S.; Ali, N.A.M.; Ahmad, A.R.; Ibrahim, H., Constituents of the rhizome oils of Boesenbergia pandurata (Roxb.) Schlecht from Malaysia, Indonesia and Thailand, Flavour Fragr. J., 16, 2001, 110-112.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 303.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.1±6.0 kJ/mol
Flash Point: 128.1±18.5 °C
Index of Refraction: 1.554
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.25
ACD/KOC (pH 5.5): 207.52
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 3.94
ACD/KOC (pH 7.4): 66.74
Polar Surface Area: 37 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 145.7±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) =  1.83
    Log Kow (Exper. database match) =  1.89
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  1592
       log Kow used: 1.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1200 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3432 mg/L
    Wat Sol (Exper. database match) =  1200.00
       Exper. Ref:  BEILSTEIN

 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 :   2.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.293E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (exp database)
  Log Kaw used:  -2.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8349
   Biowin2 (Non-Linear Model)     :   0.7928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4774
   Biowin6 (MITI Non-Linear Model):   0.4197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0421
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 4.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  1.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  1.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7923 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0122 (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 = 0.755 (BCF = 5.692)
       log Kow used: 1.89 (expkow database)

 Volatilization from Water:
    Henry LC:  2.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.48  hours   (1.104 days)
    Half-Life from Model Lake :      396.4  hours   (16.52 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           1.89         1000       
   Water     33.1            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 370 hr




                    

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