ChemSpider 2D Image | D-Fructopyranose diacetonide | C12H20O6

D-Fructopyranose diacetonide

  • Molecular FormulaC12H20O6
  • Average mass260.284 Da
  • Monoisotopic mass260.125977 Da
  • ChemSpider ID8419832

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2,2,7,7-Tetramethyl-tertrahydro-bis[1,3]; dioxolo(4,5-b,4',5'-o]pyran-3a-yl) ; methanol
[(3aS,5aR,8aR,8bS)-2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methanol [ACD/IUPAC Name]
[(3aS,5aR,8aR,8bS)-2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methanol [German] [ACD/IUPAC Name]
[(3aS,5aR,8aR,8bS)-2,2,7,7-Tétraméthyltétrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]méthanol [French] [ACD/IUPAC Name]
10605 [Beilstein]
2,3:4,5-di-O-isopropylidene-β-D-fructopyranose
20880-92-6 [RN]
D-Fructopyranose diacetonide
MFCD00022183 [MDL number]
T B565 CO EO GO JO LOTJ D1 D1 F1Q K1 K1 &&β-D-Fructo Form [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05727805 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 332.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.7±6.0 kJ/mol
Flash Point: 154.9±26.5 °C
Index of Refraction: 1.468
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: 3.91
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.18
ACD/KOC (pH 5.5): 454.08
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.18
ACD/KOC (pH 7.4): 454.08
Polar Surface Area: 66 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 220.3±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):  339.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-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):  677.9
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32267 mg/L

 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]:  5.355E-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)         :  -1.5062
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1042  (months      )
   Biowin4 (Primary Survey Model) :   3.0926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4172
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6141
 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 =  76.0150 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 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 = 1.099 (BCF = 12.56)
       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       1.17e-009       3.38         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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