ChemSpider 2D Image | Hallactone A | C19H22O6

Hallactone A

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID390586

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aS,2R,2aR,4aR,4bR,9bS,9cR)-2-Hydroxy-6-isopropyl-2a,9b-dimethyl-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxireno[5,6][2]benzofuro[7,1-fg]isochromen-3,8-dion [German] [ACD/IUPAC Name]
(1aS,2R,2aR,4aR,4bR,9bS,9cR)-2-Hydroxy-6-isopropyl-2a,9b-dimethyl-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxireno[5,6][2]benzofuro[7,1-fg]isochromene-3,8-dione [ACD/IUPAC Name]
(1aS,2R,2aR,4aR,4bR,9bS,9cR)-2-Hydroxy-6-isopropyl-2a,9b-diméthyl-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxiréno[5,6][2]benzofuro[7,1-fg]isochromène-3,8-dione [French] [ACD/IUPAC Name]
3H,8H-Furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione, 1a,2,2a,4a,4b,5,9b,9c-octahydro-2-hydroxy-2a,9b-dimethyl-6-(1-methylethyl)-, (1aS,2R,2aR,4aR,4bR,9bS,9cR)- [ACD/Index Name]
Hallactone A
41787-72-8 [RN]

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

C09104 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 224.9±25.0 °C
Index of Refraction: 1.610
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.22
ACD/KOC (pH 5.5): 232.74
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.22
ACD/KOC (pH 7.4): 232.74
Polar Surface Area: 85 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 247.6±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-010 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):  2.338e+004
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.353E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3745
   Biowin2 (Non-Linear Model)     :   0.6204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7061
   Biowin6 (MITI Non-Linear Model):   0.2157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0936
 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):  2.29E-008 Pa (1.72E-010 mm Hg)
  Log Koa (Koawin est  ): 11.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  131 
       Octanol/air (Koa) model:  0.0385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9526 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.47
      Log Koc:  1.267 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.839E+009  hours   (3.266E+008 days)
    Half-Life from Model Lake : 8.552E+010  hours   (3.563E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00935         0.362        1000       
   Water     48.2            900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 812 hr

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