ChemSpider 2D Image | 1,2-O-Isopropylidene-a-L-xylofuranose | C8H14O5

1,2-O-Isopropylidene-a-L-xylofuranose

  • Molecular FormulaC8H14O5
  • Average mass190.194 Da
  • Monoisotopic mass190.084122 Da
  • ChemSpider ID8279511

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,2-O-Isopropylidene-a-L-xylofuranose
1,2-O-Isopropylidene-α-L-xylofuranose [ACD/IUPAC Name]
1,2-O-Isopropylidène-α-L-xylofuranose [French] [ACD/IUPAC Name]
1,2-O-Isopropyliden-α-L-xylofuranose [German] [ACD/IUPAC Name]
114861-22-2 [RN]
α-L-Xylofuranose, 1,2-O-(1-methylethylidene)- [ACD/Index Name]
(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
(3aS,5S,6R,6aS)-5-(Hydroxymethyl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol
1,2-O-Isopropylidene-α-D-xylofuranose [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 333.0±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: 155.2±26.5 °C
    Index of Refraction: 1.486
    Molar Refractivity: 43.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 46.31
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.49
    ACD/KOC (pH 7.4): 46.31
    Polar Surface Area: 68 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 150.1±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  5295
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.915E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -11.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2516
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6406
   Biowin6 (MITI Non-Linear Model):   0.2832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0203
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00544 Pa (4.08E-005 mm Hg)
  Log Koa (Koawin est  ): 12.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000551 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0423 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1963 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0309 (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 = 0.172 (BCF = 1.485)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+010  hours   (5.589E+008 days)
    Half-Life from Model Lake : 1.463E+011  hours   (6.097E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.36e-006       7.51         1000       
   Water     33.4            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 618 hr

    Click to predict properties on the Chemicalize site


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