ChemSpider 2D Image | halawanone A | C23H22O9

halawanone A

  • Molecular FormulaC23H22O9
  • Average mass442.415 Da
  • Monoisotopic mass442.126373 Da
  • ChemSpider ID8224542

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6R)-2,6-Anhydro-1,5-dideoxy-6-[(3aR,5R,11bR)-5-ethyl-6-hydroxy-2,7,10-trioxo-3,3a,5,7,10,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-D-threo-hex-3-ulose [ACD/IUPAC Name]
(6R)-2,6-Anhydro-1,5-didesoxy-6-[(3aR,5R,11bR)-5-ethyl-6-hydroxy-2,7,10-trioxo-3,3a,5,7,10,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-D-threo-hex-3-ulose [German] [ACD/IUPAC Name]
(6R)-2,6-Anhydro-1,5-didésoxy-6-[(3aR,5R,11bR)-5-éthyl-6-hydroxy-2,7,10-trioxo-3,3a,5,7,10,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromén-8-yl]-D-thréo-hex-3-ulose [French] [ACD/IUPAC Name]
D-threo-3-Hexulose, 2,6-anhydro-1,5-dideoxy-6-C-[(3aR,5R,11bR)-5-ethyl-3,3a,5,7,10,11b-hexahydro-6-hydroxy-2,7,10-trioxo-2H-furo[3,2-b]naphtho[2,3-d]pyran-8-yl]-, (6R)- [ACD/Index Name]
halawanone A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 735.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 259.0±26.4 °C
Index of Refraction: 1.623
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 92.72
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.18
Polar Surface Area: 136 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 300.8±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-018  (Modified Grain method)
    Subcooled liquid VP: 1.59E-015 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):  9374
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -17.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3114
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4555
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7869
 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):  2.12E-013 Pa (1.59E-015 mm Hg)
  Log Koa (Koawin est  ): 18.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+007 
       Octanol/air (Koa) model:  4.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1923 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.873E+016  hours   (1.614E+015 days)
    Half-Life from Model Lake : 4.225E+017  hours   (1.76E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000513        2.09         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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