ChemSpider 2D Image | Benzyl 2-acetamido-3-O-allyl-6-O-benzyl-2-deoxy-alpha-D-glucopyranoside | C25H31NO6

Benzyl 2-acetamido-3-O-allyl-6-O-benzyl-2-deoxy-α-D-glucopyranoside

  • Molecular FormulaC25H31NO6
  • Average mass441.517 Da
  • Monoisotopic mass441.215149 Da
  • ChemSpider ID9277408

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Acétamido-3-O-allyl-6-O-benzyl-2-désoxy-α-D-glucopyranoside de benzyle [French] [ACD/IUPAC Name]
60920-82-3 [RN]
Benzyl 2-acetamido-3-O-allyl-6-O-benzyl-2-deoxy-α-D-glucopyranoside [ACD/IUPAC Name]
Benzyl-2-acetamido-3-O-allyl-6-O-benzyl-2-desoxy-α-D-glucopyranosid [German] [ACD/IUPAC Name]
α-D-Glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-6-O-(phenylmethyl)-3-O-2-propen-1-yl- [ACD/Index Name]
Benzyl (5?)-2-acetamido-3-O-allyl-6-O-benzyl-2-deoxy-?-D-lyxo-hexopyranoside
Benzyl 2-acetamido-3-O-allyl-6-O-benzyl-2-deoxy-a-D-glucopyranoside
BENZYL2-ACETAMIDO-3-O-ALLYL-6-O-BENZYL-2-DEOXY-α-D-GLUCOPYRANOSIDE
N-((2S,3R,4R,5S,6R)-4-(Allyloxy)-2-(benzyloxy)-6-((benzyloxy)methyl)-5-hydroxytetrahydro-2H-pyran-3-yl)acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 645.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 344.3±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 121.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.97
    ACD/KOC (pH 5.5): 1626.03
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.97
    ACD/KOC (pH 7.4): 1626.02
    Polar Surface Area: 86 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 367.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-016  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  12.93
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5353.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -20.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2270
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1569
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2115
 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):  2.08E-011 Pa (1.56E-013 mm Hg)
  Log Koa (Koawin est  ): 22.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+005 
       Octanol/air (Koa) model:  1.45E+010 
   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 = 132.6792 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  24.86
      Log Koc:  1.395 

 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 = 1.207 (BCF = 16.1)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.842E+018  hours   (4.101E+017 days)
    Half-Life from Model Lake : 1.074E+020  hours   (4.474E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.05e-008       1.78         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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