ChemSpider 2D Image | (3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propoxytetrahydrofuro[2,3-d][1,3]dioxole | C15H26O6

(3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propoxytetrahydrofuro[2,3-d][1,3]dioxole

  • Molecular FormulaC15H26O6
  • Average mass302.363 Da
  • Monoisotopic mass302.172943 Da
  • ChemSpider ID17462198

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propoxytetrahydrofuro[2,3-d][1,3]dioxol [German] [ACD/IUPAC Name]
(3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propoxytetrahydrofuro[2,3-d][1,3]dioxole [ACD/IUPAC Name]
(3aR,5R,6S,6aR)-5-[(4S)-2,2-Diméthyl-1,3-dioxolan-4-yl]-2,2-diméthyl-6-propoxytétrahydrofuro[2,3-d][1,3]dioxole [French] [ACD/IUPAC Name]
(3AR,5R,6S,6AR)-5-(2,2-DIMETHYL-1,3-DIOXOLAN-4-YL)-2,2-DIMETHYL-6-PROPOXY-3A,5,6,6A-TETRAHYDROFURO[2,3-D][1,3]DIOXOLE
353495-03-1 [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: 350.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 136.5±27.8 °C
    Index of Refraction: 1.493
    Molar Refractivity: 75.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.50
    ACD/KOC (pH 5.5): 790.64
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.50
    ACD/KOC (pH 7.4): 790.64
    Polar Surface Area: 55 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 37.9±5.0 dyne/cm
    Molar Volume: 260.6±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000328 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):  332.2
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2418.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.551E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -11.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8484
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0547  (months      )
   Biowin4 (Primary Survey Model) :   3.0462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1395
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6445
 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):  0.0437 Pa (0.000328 mm Hg)
  Log Koa (Koawin est  ): 13.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-005 
       Octanol/air (Koa) model:  4.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00247 
       Mackay model           :  0.00546 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1187 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00396 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.701 (BCF = 5.024)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+010  hours   (4.289E+008 days)
    Half-Life from Model Lake : 1.123E+011  hours   (4.679E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       7.82e-007       4.13         1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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