ChemSpider 2D Image | Bakkenolide A | C15H22O2

Bakkenolide A

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID390687

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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(+)-bakkenolide A
(3R,3a'R,4'S,7a'R)-3a',4'-Dimethyl-4-methylendecahydrospiro[furan-3,2'-inden]-2-on [German] [ACD/IUPAC Name]
(3R,3a'R,4'S,7a'R)-3a',4'-Dimethyl-4-methylenedecahydrospiro[furan-3,2'-inden]-2-one [ACD/IUPAC Name]
(3R,3a'R,4'S,7a'R)-3a',4'-Diméthyl-4-méthylènedécahydrospiro[furan-3,2'-inden]-2-one [French] [ACD/IUPAC Name]
19906-72-0 [RN]
Bakkenolide A
Spiro[furan-3(2H),2'-[2H]inden]-2-one, decahydro-3'a,4'-dimethyl-4-methylene-, (3R,3a'R,4'S,7a'R)- [ACD/Index Name]
(±)-bakkenolide A
(2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylene-2'-spiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-tetrahydrofuran]one
(2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylene-spiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-tetrahydrofuran]-2'-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T86ZPP5FMQ [DBID]
C09350 [DBID]
NSC 292655 [DBID]
UNII:T86ZPP5FMQ [DBID]
UNII-T86ZPP5FMQ [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 360.7±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 150.7±22.2 °C
    Index of Refraction: 1.518
    Molar Refractivity: 66.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.60
    ACD/KOC (pH 5.5): 754.96
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.60
    ACD/KOC (pH 7.4): 754.96
    Polar Surface Area: 26 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 36.7±5.0 dyne/cm
    Molar Volume: 220.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000272 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):  4.825
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.291E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -1.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4423
   Biowin2 (Non-Linear Model)     :   0.5779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6504
   Biowin6 (MITI Non-Linear Model):   0.5648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6079
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 6.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  3.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  3.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9843 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 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
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3650
      Log Koc:  3.562 

 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 = 2.705 (BCF = 506.9)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000396 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.825  hours
    Half-Life from Model Lake :      170.1  hours   (7.087 days)

 Removal In Wastewater Treatment:
    Total removal:              56.73  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    49.04  percent
    Total to Air:                7.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.228           3.44         1000       
   Water     9.83            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  6.14            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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