ChemSpider 2D Image | 4-Acetylphenyl (3a'R,5a'R,8a'S,8b'R)-tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxylate | C26H32O8

4-Acetylphenyl (3a'R,5a'R,8a'S,8b'R)-tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxylate

  • Molecular FormulaC26H32O8
  • Average mass472.527 Da
  • Monoisotopic mass472.209717 Da
  • ChemSpider ID17462541

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

4-Acetylphenyl (3a'R,5a'R,8a'S,8b'R)-tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxylate [ACD/IUPAC Name]
483967-29-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 624.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 267.6±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 119.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.51
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24156.54
    ACD/KOC (pH 5.5): 47748.72
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24156.54
    ACD/KOC (pH 7.4): 47748.72
    Polar Surface Area: 90 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 55.4±5.0 dyne/cm
    Molar Volume: 355.8±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  0.03377
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.056E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -14.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4011
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8051  (months      )
   Biowin4 (Primary Survey Model) :   3.0171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2032
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8028
 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):  3.63E-007 Pa (2.72E-009 mm Hg)
  Log Koa (Koawin est  ): 20.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27 
       Octanol/air (Koa) model:  2.56E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9737 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.412E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.251  days   
  Kb Half-Life at pH 7:      12.511  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.519 (BCF = 330.4)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.919E+013  hours   (1.216E+012 days)
    Half-Life from Model Lake : 3.184E+014  hours   (1.327E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       7.63e-008       3.62         1000       
   Water     5.03            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

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