ChemSpider 2D Image | (3a'R,5'R,6'S,6a'R)-5'-[(2R)-1,4-Dioxaspiro[4.5]dec-2-yl]-6'-[(4-propoxybenzyl)oxy]tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole] | C28H40O7

(3a'R,5'R,6'S,6a'R)-5'-[(2R)-1,4-Dioxaspiro[4.5]dec-2-yl]-6'-[(4-propoxybenzyl)oxy]tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

  • Molecular FormulaC28H40O7
  • Average mass488.613 Da
  • Monoisotopic mass488.277405 Da
  • ChemSpider ID17462749

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3a'R,5'R,6'S,6a'R)-5'-[(2R)-1,4-Dioxaspiro[4.5]dec-2-yl]-6'-[(4-propoxybenzyl)oxy]tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole] [ACD/IUPAC Name]
(3AR,5R,6S,6AR)-5-(1,4-DIOXASPIRO[4.5]DECAN-2-YL)-6-[(4-PROPOXYPHENYL)METHOXY]SPIRO[3A,5,6,6A-TETRAHYDROFURO[2,3-D][1,3]DIOXOLE-2,1'-CYCLOHEXANE]
(3aR,5R,6S,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-[(4-propoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
447457-97-8 [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: 600.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 234.1±31.4 °C
    Index of Refraction: 1.565
    Molar Refractivity: 130.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.70
    ACD/LogD (pH 5.5): 6.68
    ACD/BCF (pH 5.5): 70094.13
    ACD/KOC (pH 5.5): 102357.45
    ACD/LogD (pH 7.4): 6.68
    ACD/BCF (pH 7.4): 70094.13
    ACD/KOC (pH 7.4): 102357.45
    Polar Surface Area: 65 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 400.4±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  0.001697
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.479E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -13.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8052
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5850  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0466
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7374
 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):  3.72E-007 Pa (2.79E-009 mm Hg)
  Log Koa (Koawin est  ): 20.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06 
       Octanol/air (Koa) model:  5.6E+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 = 116.6726 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 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    :  33.67
      Log Koc:  1.527 

 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 = 4.438 (BCF = 2.739e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+012  hours   (1.074E+011 days)
    Half-Life from Model Lake : 2.812E+013  hours   (1.172E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       2.31e-007       2.2          1000       
   Water     0.738           4.32e+003    1000       
   Soil      54.6            8.64e+003    1000       
   Sediment  44.6            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

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