ChemSpider 2D Image | (3aS,5R,6R,6aS)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol | C12H20O6

(3aS,5R,6R,6aS)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol

  • Molecular FormulaC12H20O6
  • Average mass260.284 Da
  • Monoisotopic mass260.125977 Da
  • ChemSpider ID9631439
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3aS,5R,6R,6aS)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol [ACD/IUPAC Name]
(3aS,5R,6R,6aS)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol [German] [ACD/IUPAC Name]
(3aS,5R,6R,6aS)-5-[(4S)-2,2-Diméthyl-1,3-dioxolan-4-yl]-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxol-6-ol [French] [ACD/IUPAC Name]
(3AS,5R,6R,6aS)-5-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol
(3aS,5R,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
[79943-22-9]
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1,2,5,6-Di-O-isopropylidene-a-L-glucofuranose
1,2:5,6-bis-O-(1-methylethylidene)-?-L-Glucofuranose?
1,2:5,6-DI-O-ISOPROPYLIDENE-A-L-GLUCOFURANOSE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00005544 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 362.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.5±6.0 kJ/mol
Flash Point: 173.2±27.9 °C
Index of Refraction: 1.483
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.03
ACD/KOC (pH 5.5): 168.11
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.03
ACD/KOC (pH 7.4): 168.11
Polar Surface Area: 66 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 214.3±3.0 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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-006  (Modified Grain method)
    Subcooled liquid VP: 1.06E-005 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):  675.9
       log Kow used: 2.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.27e+004 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0974e+005 mg/L
    Wat Sol (Exper. database match) =  42700.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.537E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -14.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3223
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3251
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2269
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 16.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  7.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9307 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (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 = 1.100 (BCF = 12.6)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.398E+012  hours   (2.249E+011 days)
    Half-Life from Model Lake : 5.888E+013  hours   (2.453E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.64e-009       5.47         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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