ChemSpider 2D Image | (2''S,3S,4a''S,5S,5'R,8a''S)-5-Hydroxy-2'',5'',5'',8a''-tetramethyldecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one | C20H32O4

(2''S,3S,4a''S,5S,5'R,8a''S)-5-Hydroxy-2'',5'',5'',8a''-tetramethyldecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID9683109

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2''S,3S,4a''S,5S,5'R,8a''S)-5-Hydroxy-2'',5'',5'',8a''-tetramethyldecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-on [German] [ACD/IUPAC Name]
(2''S,3S,4a''S,5S,5'R,8a''S)-5-Hydroxy-2'',5'',5'',8a''-tetramethyldecahydro-2''H-dispiro[furan-3,2'-furan-5',1''-naphthalen]-3''(4''H)-one [ACD/IUPAC Name]
(2''S,3S,4a''S,5S,5'R,8a''S)-5-Hydroxy-2'',5'',5'',8a''-tétraméthyldécahydro-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, decahydro-5-hydroxy-2'',5'',5'',8''a-tetramethyl-, (2''S,3S,4a''S,5S,5'R,8a''S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 473.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.0±6.0 kJ/mol
Flash Point: 162.7±22.2 °C
Index of Refraction: 1.539
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.50
ACD/KOC (pH 5.5): 840.41
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.49
ACD/KOC (pH 7.4): 840.41
Polar Surface Area: 56 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 292.4±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
    Subcooled liquid VP: 6.25E-008 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):  124.6
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1433.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-014  atm-m3/mole
   Group Method:   5.11E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.467E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -11.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6775
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7273  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4602
   Biowin6 (MITI Non-Linear Model):   0.0842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4345
 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):  8.33E-006 Pa (6.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  34.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8994 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.89
      Log Koc:  1.253 

 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 = 1.363 (BCF = 23.06)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+010  hours   (5.404E+008 days)
    Half-Life from Model Lake : 1.415E+011  hours   (5.896E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       3.74e-006       3.38         1000       
   Water     9.74            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.4e+003 hr

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