ChemSpider 2D Image | Oidiolactone D | C16H18O6

Oidiolactone D

  • Molecular FormulaC16H18O6
  • Average mass306.310 Da
  • Monoisotopic mass306.110352 Da
  • ChemSpider ID8837762

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aS,2R,5bS,8aS,8bR,10aS,10bR)-2-Hydroxy-5b,8a-dimethyl-5b,6,7,8,8a,8b,10a,10b-octahydro-4H,9H-[2]benzofuro[7,1-fg]oxireno[i]isochromen-4,9-dion [German] [ACD/IUPAC Name]
(1aS,2R,5bS,8aS,8bR,10aS,10bR)-2-Hydroxy-5b,8a-dimethyl-5b,6,7,8,8a,8b,10a,10b-octahydro-4H,9H-[2]benzofuro[7,1-fg]oxireno[i]isochromene-4,9-dione [ACD/IUPAC Name]
(1aS,2R,5bS,8aS,8bR,10aS,10bR)-2-Hydroxy-5b,8a-diméthyl-5b,6,7,8,8a,8b,10a,10b-octahydro-4H,9H-[2]benzofuro[7,1-fg]oxiréno[i]isochromène-4,9-dione [French] [ACD/IUPAC Name]
2H,4H,9H-Furo[2',3',4':4,5]oxireno[2,3]naphtho[2,1-c]pyran-4,9-dione, 5b,6,7,8,8a,8b,10a,10b-octahydro-2-hydroxy-5b,8a-dimethyl-, (1aS,2R,5bS,8aS,8bR,10aS,10bR)- [ACD/Index Name]
Oidiolactone D
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480668/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 610.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 233.6±25.0 °C
Index of Refraction: 1.625
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 35.70
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 35.70
Polar Surface Area: 85 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 205.1±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-011  (Modified Grain method)
    Subcooled liquid VP: 1.79E-009 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):  5.276e+004
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3567.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -12.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2097
   Biowin2 (Non-Linear Model)     :   0.3400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9697
   Biowin6 (MITI Non-Linear Model):   0.7167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3823
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 12.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  0.438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4875 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+011  hours   (4.819E+009 days)
    Half-Life from Model Lake : 1.262E+012  hours   (5.257E+010 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       7.98e-005       3.17         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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