ChemSpider 2D Image | Methyl 2,3,4-tri-O-benzyl-alpha-D-mannopyranoside | C28H32O6

Methyl 2,3,4-tri-O-benzyl-α-D-mannopyranoside

  • Molecular FormulaC28H32O6
  • Average mass464.550 Da
  • Monoisotopic mass464.219879 Da
  • ChemSpider ID9125893

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,3,4-Tri-O-benzyl-α-D-mannopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 2,3,4-tri-O-benzyl-α-D-mannopyranoside [ACD/IUPAC Name]
Methyl-2,3,4-tri-O-benzyl-α-D-mannopyranosid [German] [ACD/IUPAC Name]
α-D-Mannopyranoside, methyl 2,3,4-tris-O-(phenylmethyl)- [ACD/Index Name]
34212-64-1 [RN]
methyl 2,3,4-tri-O-benzyl-6-hydroxy-α-D-mannopyranoside

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.5±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12763.88
ACD/KOC (pH 5.5): 30244.81
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12763.88
ACD/KOC (pH 7.4): 30244.81
Polar Surface Area: 66 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 384.2±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-012 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):  0.5579
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-019  atm-m3/mole
   Group Method:   1.25E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.278E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -16.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6674
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4332
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9726
 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):  1.84E-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 21.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  7.06E+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 = 116.9660 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 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    :  50.64
      Log Koc:  1.704 

 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 = 2.116 (BCF = 130.7)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.691E+015  hours   (1.955E+014 days)
    Half-Life from Model Lake : 5.118E+016  hours   (2.132E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.94e-006       2.19         1000       
   Water     10              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.51            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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