ChemSpider 2D Image | 2,3,4-tri-O-Benzyl-D-glucose | C27H30O6

2,3,4-tri-O-Benzyl-D-glucose

  • Molecular FormulaC27H30O6
  • Average mass450.523 Da
  • Monoisotopic mass450.204254 Da
  • ChemSpider ID9594443

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

2,3,4-Tri-O-benzyl-D-glucopyranose [German] [ACD/IUPAC Name]
2,3,4-Tri-O-benzyl-D-glucopyranose [ACD/IUPAC Name]
2,3,4-Tri-O-benzyl-D-glucopyranose [French] [ACD/IUPAC Name]
2,3,4-tri-O-Benzyl-D-glucose
47727-93-5 [RN]
50272-02-1 [RN]
D-Glucopyranose, 2,3,4-tris-O-(phenylmethyl)- [ACD/Index Name]
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2-ol
2-[(Aminooxoacetyl)amino]-2-deoxy-1,3:4,5-bis-O-(1-methylethylidene)-D-mannitol
MFCD09750809

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 611.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.7±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3745.01
ACD/KOC (pH 5.5): 12573.95
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3744.90
ACD/KOC (pH 7.4): 12573.57
Polar Surface Area: 77 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 359.3±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-016  (Modified Grain method)
    Subcooled liquid VP: 1.1E-013 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):  0.509
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  569.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-019  atm-m3/mole
   Group Method:   9.09E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.309E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -17.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1547
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2322
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5031
 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):  1.47E-011 Pa (1.1E-013 mm Hg)
  Log Koa (Koawin est  ): 21.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+005 
       Octanol/air (Koa) model:  4.1E+008 
   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 = 158.4883 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 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    :  14.57
      Log Koc:  1.163 

 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 = 1.773 (BCF = 59.22)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.397E+015  hours   (3.082E+014 days)
    Half-Life from Model Lake :  8.07E+016  hours   (3.362E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.66e-005       1.62         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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