ChemSpider 2D Image | dissectolide A | C19H24O6

dissectolide A

  • Molecular FormulaC19H24O6
  • Average mass348.390 Da
  • Monoisotopic mass348.157288 Da
  • ChemSpider ID10286682
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,2aR,5aS,6R,10S,10aR,10bR,10cR)-1,10,10a-Trihydroxy-6-isopropenyl-1-methyl-2,2a,5a,6,7,9,10,10a,10b,10c-decahydro-1H-cyclohepta[4,5]indeno[1,7-bc]furan-4,8-dion [German] [ACD/IUPAC Name]
(1S,2aR,5aS,6R,10S,10aR,10bR,10cR)-1,10,10a-Trihydroxy-6-isopropenyl-1-methyl-2,2a,5a,6,7,9,10,10a,10b,10c-decahydro-1H-cyclohepta[4,5]indeno[1,7-bc]furan-4,8-dione [ACD/IUPAC Name]
(1S,2aR,5aS,6R,10S,10aR,10bR,10cR)-1,10,10a-Trihydroxy-6-isopropényl-1-méthyl-2,2a,5a,6,7,9,10,10a,10b,10c-décahydro-1H-cyclohepta[4,5]indéno[1,7-bc]furane-4,8-dione [French] [ACD/IUPAC Name]
1H-Cyclohept[4,5]indeno[1,7-bc]furan-4,8-dione, 2,2a,5a,6,7,9,10,10a,10b,10c-decahydro-1,10,10a-trihydroxy-1-methyl-6-(1-methylethenyl)-, (1S,2aR,5aS,6R,10S,10aR,10bR,10cR)- [ACD/Index Name]
dissectolide A
(1S,2aR,5aS,6R,10S,10aR,10bR,10cR)-1,10,10a-trihydroxy-1-methyl-6-(prop-1-en-2-yl)-2,2a,5a,6,7,9,10,10a,10b,10c-decahydro-1H-cyclohepta[4,5]indeno[1,7-bc]furan-4,8-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 599.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.4±6.0 kJ/mol
Flash Point: 217.6±23.6 °C
Index of Refraction: 1.614
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 60.21
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 60.21
Polar Surface Area: 104 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 251.0±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) =  -1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-014  (Modified Grain method)
    Subcooled liquid VP: 5.87E-012 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):  1.43e+005
       log Kow used: -1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.58  (KowWin est)
  Log Kaw used:  -12.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5536
   Biowin2 (Non-Linear Model)     :   0.3451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5867
   Biowin6 (MITI Non-Linear Model):   0.0837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4227
 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):  7.83E-010 Pa (5.87E-012 mm Hg)
  Log Koa (Koawin est  ): 11.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+003 
       Octanol/air (Koa) model:  0.0282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.5845 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   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    :  15.13
      Log Koc:  1.180 

 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: -1.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.951E+011  hours   (8.131E+009 days)
    Half-Life from Model Lake : 2.129E+012  hours   (8.87E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0135          0.823        1000       
   Water     47.9            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  0.0919          8.1e+003     0          
     Persistence Time: 860 hr




                    

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