ChemSpider 2D Image | (-)-alpha-Thujone | C10H16O

(-)-α-Thujone

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID229574

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(-)-α-Thujone
(-)-a-Thujone
(-)-Isothujone
(-)-Thujone
(1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one [ACD/IUPAC Name]
(1S,4R,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-on [German] [ACD/IUPAC Name]
(1S,4R,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one [ACD/IUPAC Name]
(1S,4R,5R)-1-Isopropyl-4-méthylbicyclo[3.1.0]hexan-3-one [French] [ACD/IUPAC Name]
(1S,4R,5R)-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one
(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
More...

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

MFCD00001313 [DBID]
89231_FLUKA [DBID]
BRN 4660369 [DBID]
C09906 [DBID]
NCGC00091438-01 [DBID]
NSC 93742 [DBID]
NSC93742 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 200.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 71.5±10.7 °C
Index of Refraction: 1.500
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.75
ACD/KOC (pH 5.5): 545.58
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.75
ACD/KOC (pH 7.4): 545.58
Polar Surface Area: 17 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 150.8±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.449  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  203 deg C
    VP  (exp database):  4.12E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  407.7
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  501.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-005  atm-m3/mole
   Group Method:   1.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -2.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4980
   Biowin2 (Non-Linear Model)     :   0.2093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4595
   Biowin6 (MITI Non-Linear Model):   0.3860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4557
 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):  54.9 Pa (0.412 mm Hg)
  Log Koa (Koawin est  ): 5.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-008 
       Octanol/air (Koa) model:  3.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.37E-006 
       Octanol/air (Koa) model:  3.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1227 E-12 cm3/molecule-sec
      Half-Life =     2.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.9
      Log Koc:  2.075 

 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 = 1.338 (BCF = 21.76)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      46.98  hours   (1.958 days)
    Half-Life from Model Lake :        616  hours   (25.67 days)

 Removal In Wastewater Treatment:
    Total removal:               4.44  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.48  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            50.1         1000       
   Water     21              900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.228           8.1e+003     0          
     Persistence Time: 941 hr

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