ChemSpider 2D Image | Atractylone | C15H20O

Atractylone

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID2338385
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4aS,8aR)-3,8a-Dimethyl-5-methylen-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan [German] [ACD/IUPAC Name]
(4aS,8aR)-3,8a-Dimethyl-5-methylene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan [ACD/IUPAC Name]
(4aS,8aR)-3,8a-Diméthyl-5-méthylène-4,4a,5,6,7,8,8a,9-octahydronaphto[2,3-b]furane [French] [ACD/IUPAC Name]
Atractylone
Naphtho[2,3-b]furan, 4,4a,5,6,7,8,8a,9-octahydro-3,8a-dimethyl-5-methylene-, (4aS,8aR)- [ACD/Index Name]
(4aS,8aR)-3,8a-Dimethyl-5-methylene-4,4a,6,7,8,9-hexahydrobenzo[f]benzofuran
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran
(4aS,8aR)-3,8a-dimethyl-5-methylidene-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan
(4AS,8AR)-3,8A-DIMETHYL-5-METHYLIDENE-4H,4AH,6H,7H,8H,9H-NAPHTHO[2,3-B]FURAN
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 287.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 121.7±8.3 °C
Index of Refraction: 1.535
Molar Refractivity: 65.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3528.44
ACD/KOC (pH 5.5): 12049.07
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3528.44
ACD/KOC (pH 7.4): 12049.07
Polar Surface Area: 13 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 36.3±5.0 dyne/cm
Molar Volume: 210.5±5.0 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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00199  (Modified Grain method)
    Subcooled liquid VP: 0.00671 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):  1.509
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.754E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  0.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1133
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2681
   Biowin6 (MITI Non-Linear Model):   0.0954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6957
 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):  0.895 Pa (0.00671 mm Hg)
  Log Koa (Koawin est  ): 4.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-006 
       Octanol/air (Koa) model:  6.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  5.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.2759 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.731250 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.826 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1671
      Log Koc:  3.223 

 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 = 3.247 (BCF = 1766)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.508  hours
    Half-Life from Model Lake :      139.8  hours   (5.824 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.59  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    52.77  percent
    Total to Air:               45.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           0.805        1000       
   Water     10.2            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  30.8            8.1e+003     0          
     Persistence Time: 748 hr




                    

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