ChemSpider 2D Image | Benzyl a-D-mannopyranoside | C13H18O6

Benzyl a-D-mannopyranoside

  • Molecular FormulaC13H18O6
  • Average mass270.278 Da
  • Monoisotopic mass270.110352 Da
  • ChemSpider ID9131789

  • defined stereocentres - 5 of 5 defined stereocentres

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

(2S,3S,4S,5S,6R)-2-(Benzyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
15548-45-5 [RN]
Benzyl a-D-mannopyranoside
Benzyl α-D-mannopyranoside [ACD/IUPAC Name]
Benzyl-α-D-mannopyranosid [German] [ACD/IUPAC Name]
MFCD00153924 [MDL number]
α-D-Mannopyranoside de benzyle [French] [ACD/IUPAC Name]
α-D-Mannopyranoside, phenylmethyl [ACD/Index Name]
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol
(3S,4S,5S,6S,2R)-2-(hydroxymethyl)-6-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3,4,5-triol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B5782_SIGMA [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 480.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 244.2±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 66.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.71
    ACD/LogD (pH 5.5): -0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.84
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.84
    Polar Surface Area: 99 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 69.2±5.0 dyne/cm
    Molar Volume: 191.8±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) =  -0.80
    Log Kow (Exper. database match) =  -0.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 9.05E-010 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):  7.21e+004
       log Kow used: -0.70 (expkow database)
       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 :   1.26E-015  atm-m3/mole
   Group Method:   2.87E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (exp database)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6872
   Biowin2 (Non-Linear Model)     :   0.1950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2464  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6526
   Biowin6 (MITI Non-Linear Model):   0.2286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8096
 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):  1.21E-007 Pa (9.05E-010 mm Hg)
  Log Koa (Koawin est  ): 12.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  0.951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5783 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.639E+011  hours   (3.183E+010 days)
    Half-Life from Model Lake : 8.334E+012  hours   (3.472E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.46e-005       3.54         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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