ChemSpider 2D Image | (2''S,3R,4a''S,5'R,8a''S)-2'',5'',5'',8a''-Tetramethyl-3',4',4a'',5'',6'',7'',8'',8a''-octahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one | C20H30O3

(2''S,3R,4a''S,5'R,8a''S)-2'',5'',5'',8a''-Tetramethyl-3',4',4a'',5'',6'',7'',8'',8a''-octahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID170502

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2''S,3R,4a''S,5'R,8a''S)-2'',5'',5'',8a''-Tetramethyl-3',4',4a'',5'',6'',7'',8'',8a''-octahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-on [German] [ACD/IUPAC Name]
(2''S,3R,4a''S,5'R,8a''S)-2'',5'',5'',8a''-Tetramethyl-3',4',4a'',5'',6'',7'',8'',8a''-octahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one [ACD/IUPAC Name]
(2''S,3R,4a''S,5'R,8a''S)-2'',5'',5'',8a''-Tétraméthyl-3',4',4a'',5'',6'',7'',8'',8a''-octahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one [French] [ACD/IUPAC Name]
Dispiro[furan-3(2H),2'(5'H)-furan-5',1''(2''H)-naphthalen]-3''(4''H)-one, 3',4',4''a,5'',6'',7'',8'',8''a-octahydro-2'',5'',5'',8''a-tetramethyl-, (2''S,3R,4a''S,5'R,8a''S)- [ACD/Index Name]
132922-55-5 [RN]
15,16-Diepxoylabdane-14-en-7-one
Dispiro(furan-3(2H),2'(5'H)-furan-5',1''(2''H)-naphthalen)-3''(4''H)-one, 3',4',4''a,5'',6'',7'',8'',8''a-octahydro-2'',5'',5'',8''a-tetramethyl-, (1''R-(1''α(R*),2''α,4''aalpha,8''abeta))-
Prehispanolone

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

LC 5504 [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: 434.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 208.6±15.1 °C
Index of Refraction: 1.538
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 279.28
ACD/KOC (pH 5.5): 1961.00
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 279.28
ACD/KOC (pH 7.4): 1961.00
Polar Surface Area: 36 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 287.7±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-006  (Modified Grain method)
    Subcooled liquid VP: 5.35E-005 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):  3.653
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6071  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7328  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.0511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6338
 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):  0.00713 Pa (5.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  0.00448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9010 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.2
      Log Koc:  2.563 

 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 = 2.382 (BCF = 240.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.797E+004  hours   (3249 days)
    Half-Life from Model Lake : 8.508E+005  hours   (3.545E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0111          2.1          1000       
   Water     5.33            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  2.29            3.89e+004    0          
     Persistence Time: 5.73e+003 hr

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