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Search term: MF = 'C_{22}H_{27}NO_{6}'
ChemSpider 2D Image | Benzyl 2-acetamido-3-O-benzyl-2-deoxy-alpha-D-glucopyranoside | C22H27NO6

Benzyl 2-acetamido-3-O-benzyl-2-deoxy-α-D-glucopyranoside

  • Molecular FormulaC22H27NO6
  • Average mass401.453 Da
  • Monoisotopic mass401.183838 Da
  • ChemSpider ID10048235

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

14146-27-1 [RN]
2-Acétamido-3-O-benzyl-2-désoxy-α-D-glucopyranoside de benzyle [French] [ACD/IUPAC Name]
Benzyl 2-acetamido-3-O-benzyl-2-deoxy-α-D-glucopyranoside [ACD/IUPAC Name]
Benzyl-2-acetamido-3-O-benzyl-2-desoxy-α-D-glucopyranosid [German] [ACD/IUPAC Name]
α-D-Glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-3-O-(phenylmethyl)- [ACD/Index Name]
benzyl 3-O-benzyl-2-acetamido-; 2-deoxy-α-D-glucopyranoside
benzyl 3-O-benzyl-2-acetamido-2-deoxy-??-D-glucopyranoside
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
N-[(2S,5S,3R,4R,6R)-2,4-bis(phenylmethoxy)-5-hydroxy-6-(hydroxymethyl)-2H-3,4, 5,6-tetrahydropyran-3-yl]acetamide

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

ZINC04028834 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 642.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 342.5±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 107.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.44
    ACD/KOC (pH 5.5): 465.40
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.44
    ACD/KOC (pH 7.4): 465.40
    Polar Surface Area: 97 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 57.2±5.0 dyne/cm
    Molar Volume: 315.2±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-016  (Modified Grain method)
    Subcooled liquid VP: 4.6E-014 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):  141.6
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0308e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.924E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -19.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2981
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0539
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6270
 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):  6.13E-012 Pa (4.6E-014 mm Hg)
  Log Koa (Koawin est  ): 21.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E+005 
       Octanol/air (Koa) model:  7.18E+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 =  97.8348 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 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 = -0.154 (BCF = 0.7008)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.95E+018  hours   (1.646E+017 days)
    Half-Life from Model Lake : 4.309E+019  hours   (1.795E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.14e-007       2.62         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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