ChemSpider 2D Image | Methyl 3,4-di-O-benzyl-alpha-D-mannopyranoside | C21H26O6

Methyl 3,4-di-O-benzyl-α-D-mannopyranoside

  • Molecular FormulaC21H26O6
  • Average mass374.427 Da
  • Monoisotopic mass374.172943 Da
  • ChemSpider ID9232998

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3S,4R,5R,6R)-4,5-Bis(benzyloxy)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3-ol
3,4-Di-O-benzyl-α-D-mannopyranoside de méthyle [French] [ACD/IUPAC Name]
79218-87-4 [RN]
Methyl 3,4-di-O-benzyl-α-D-mannopyranoside [ACD/IUPAC Name]
Methyl-3,4-di-O-benzyl-α-D-mannopyranosid [German] [ACD/IUPAC Name]
α-D-Mannopyranoside, methyl 3,4-bis-O-(phenylmethyl)- [ACD/Index Name]
methyl 3,?4-?bis-?O-?(phenylmethyl)?-?-?D-?Mannopyranoside
METHYL 3,4-DI-O-BENZYL-A-D-MANNOPYRANOSIDE
METHYL 3,4-DI-O-BENZYL-α -D-MANNOPYRANOSIDE
METHYL3,4-DI-O-BENZYL-A-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: 537.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 278.6±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 101.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 206.08
    ACD/KOC (pH 5.5): 1577.61
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 206.08
    ACD/KOC (pH 7.4): 1577.60
    Polar Surface Area: 77 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 300.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-013  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  6.675
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-017  atm-m3/mole
   Group Method:   7.05E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.145E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -15.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2465
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0092
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3163
 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):  7.53E-009 Pa (5.65E-011 mm Hg)
  Log Koa (Koawin est  ): 18.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  398 
       Octanol/air (Koa) model:  1.15E+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 =  98.9325 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 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    :  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 = 1.192 (BCF = 15.55)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+014  hours   (4.539E+012 days)
    Half-Life from Model Lake : 1.188E+015  hours   (4.952E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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-006       2.59         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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