ChemSpider 2D Image | (3S,4a''R,5'R,6a''S,8''R,10b''R)-3'',3'',6a'',8'',10b''-Pentamethyldodecahydrodispiro[furan-3,2'-furan-5',7''-naphtho[2,1-d][1,3]dioxin]-5(4H)-one | C23H36O5

(3S,4a''R,5'R,6a''S,8''R,10b''R)-3'',3'',6a'',8'',10b''-Pentamethyldodecahydrodispiro[furan-3,2'-furan-5',7''-naphtho[2,1-d][1,3]dioxin]-5(4H)-one

  • Molecular FormulaC23H36O5
  • Average mass392.529 Da
  • Monoisotopic mass392.256287 Da
  • ChemSpider ID17468510

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3S,4a''R,5'R,6a''S,8''R,10b''R)-3'',3'',6a'',8'',10b''-Pentamethyldodecahydrodispiro[furan-3,2'-furan-5',7''-naphtho[2,1-d][1,3]dioxin]-5(4H)-one [ACD/IUPAC Name]
Dispiro[furan-3(2H),2'(5'H)-furan-5',7''-[7H]naphtho[2,1-d][1,3]dioxin]-5(4H)-one, dodecahydro-3'',3'',6''a,8'',10''b-pentamethyl-, (3S,4a''R,5'R,6a''S,8''R,10b''R)- [ACD/Index Name]
1212484-40-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 222.9±30.2 °C
    Index of Refraction: 1.537
    Molar Refractivity: 105.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 197.23
    ACD/KOC (pH 5.5): 1528.80
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.23
    ACD/KOC (pH 7.4): 1528.80
    Polar Surface Area: 54 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 43.4±5.0 dyne/cm
    Molar Volume: 337.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-009  (Modified Grain method)
    Subcooled liquid VP: 2.94E-007 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):  1.689
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -7.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2269
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3853  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7139  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4475
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7946
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 11.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1220 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.8
      Log Koc:  2.458 

 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 = 2.280 (BCF = 190.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.178E+006  hours   (1.324E+005 days)
    Half-Life from Model Lake : 3.467E+007  hours   (1.445E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00281         4.83         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.31            3.89e+004    0          
     Persistence Time: 7.64e+003 hr

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