ChemSpider 2D Image | 2,3,5-Tri-O-benzyl-D-arabinofuranose | C26H28O5

2,3,5-Tri-O-benzyl-D-arabinofuranose

  • Molecular FormulaC26H28O5
  • Average mass420.497 Da
  • Monoisotopic mass420.193665 Da
  • ChemSpider ID9904189

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,3,5-Tri-O-benzyl-b-D-arabinofuranose
2,3,5-Tri-O-benzyl-D-arabinofuranose [ACD/IUPAC Name]
2,3,5-Tri-O-benzyl-β-D-arabinofuranose [ACD/IUPAC Name]
2,3,5-Tri-O-benzyl-β-D-arabinofuranose [German] [ACD/IUPAC Name]
2,3,5-Tri-O-benzyl-β-D-arabinofuranose [French] [ACD/IUPAC Name]
60933-68-8 [RN]
MFCD00047076 [MDL number]
β-D-Arabinofuranose, 2,3,5-tris-O-(phenylmethyl)- [ACD/Index Name]
(2R,3S,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)tetrahydrofuran-2-ol
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 298.9±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 119.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1856.55
    ACD/KOC (pH 5.5): 7609.15
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1856.49
    ACD/KOC (pH 7.4): 7608.95
    Polar Surface Area: 57 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 53.2±5.0 dyne/cm
    Molar Volume: 345.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.91E-011 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):  10.26
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-018  atm-m3/mole
   Group Method:   3.38E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.226E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -15.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2991
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3165
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6753
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 19.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  3.9E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.7553 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.8
      Log Koc:  2.178 

 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 = 1.876 (BCF = 75.24)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.48E+014  hours   (1.45E+013 days)
    Half-Life from Model Lake : 3.796E+015  hours   (1.582E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       1.78e-006       2.43         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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