ChemSpider 2D Image | [(2aS,3aS,6aS,7aR)-5,5,5',5'-Tetramethyloctahydrospiro[cyclobuta[f]indene-3,2'-[1,3]dioxan]-7a(1H)-yl]methyl 4-methylbenzenesulfonate | C26H38O5S

[(2aS,3aS,6aS,7aR)-5,5,5',5'-Tetramethyloctahydrospiro[cyclobuta[f]indene-3,2'-[1,3]dioxan]-7a(1H)-yl]methyl 4-methylbenzenesulfonate

  • Molecular FormulaC26H38O5S
  • Average mass462.642 Da
  • Monoisotopic mass462.243988 Da
  • ChemSpider ID9388463
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

[(2aS,3aS,6aS,7aR)-5,5,5',5'-Tetramethyloctahydrospiro[cyclobuta[f]indene-3,2'-[1,3]dioxan]-7a(1H)-yl]methyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
Spiro[3H-cyclobut[f]indene-3,2'-[1,3]dioxane]-7a(1H)-methanol, octahydro-5,5,5',5'-tetramethyl-, 4-methylbenzenesulfonate, (2aS,3aS,6aS,7aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 557.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 290.9±24.6 °C
Index of Refraction: 1.570
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7568.41
ACD/KOC (pH 5.5): 20805.68
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7568.41
ACD/KOC (pH 7.4): 20805.68
Polar Surface Area: 70 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 381.6±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-011  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  0.001716
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.391E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -7.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8485
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4785  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0900
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7829
 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):  1.15E-006 Pa (8.6E-009 mm Hg)
  Log Koa (Koawin est  ): 13.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62 
       Octanol/air (Koa) model:  20.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4875 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.258E+005
      Log Koc:  5.100 

 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 = 4.582 (BCF = 3.822e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.857E+005  hours   (2.441E+004 days)
    Half-Life from Model Lake :  6.39E+006  hours   (2.663E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0215          7.9          1000       
   Water     0.816           4.32e+003    1000       
   Soil      45.2            8.64e+003    1000       
   Sediment  54              3.89e+004    0          
     Persistence Time: 1.15e+004 hr




                    

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