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

(3aR,5S,6R,6aR)-5-[(4R)-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 ID2006827
  • defined stereocentres - 4 of 5 defined stereocentres


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

(3aR,5S,6R,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol [ACD/IUPAC Name]
(3aR,5S,6R,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol [German] [ACD/IUPAC Name]
(3aR,5S,6R,6aR)-5-[(4R)-2,2-Diméthyl-1,3-dioxolan-4-yl]-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxol-6-ol [French] [ACD/IUPAC Name]
(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
1, 2:5, 6-Di-O-isopropylidene-&α
1,2,5,6-Di-O-isopropylidene-α-D-allofuranose
1,2:5,6-DI-O-ISOPROPYLIDENE-α-D-ALLOFURANOSE
1,2:5,6-Di-O-isopropylidene-α-D-allofuranoside
14686-89-6 [RN]
2595-05-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

296376_ALDRICH [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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