ChemSpider 2D Image | Benzyl 2-acetamido-4,6-O-benzylidene-2-deoxy-alpha-D-galactopyranoside | C22H25NO6

Benzyl 2-acetamido-4,6-O-benzylidene-2-deoxy-α-D-galactopyranoside

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID9386777
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

2-Acétamido-4,6-O-benzylidène-2-désoxy-α-D-galactopyranoside de benzyle [French] [ACD/IUPAC Name]
3554-91-4 [RN]
Benzyl 2-acetamido-4,6-O-benzylidene-2-deoxy-α-D-galactopyranoside [ACD/IUPAC Name]
Benzyl-2-acetamido-4,6-O-benzyliden-2-desoxy-α-D-galactopyranosid [German] [ACD/IUPAC Name]
α-D-Galactopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)- [ACD/Index Name]
Benzyl 2-Acetamido-2-deoxy-4,6-O-benzylidene-a-D-galactopyranoside
BENZYL 2-ACETAMIDO-2-DEOXY-4,6-O-BENZYLIDENE-α-D-GALACTOPYRANOSIDE
BENZYL 2-ACETAMIDO-4,6-O-BENZYLIDENE-2-DEOXY-A-D-GALACTOPYRANOSIDE
Benzyl-2-acetamido-2-deoxy-4,6-di-O-benzylidene-2-desoxy-α-D-galactopyranoside
MFCD01075196 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 650.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 347.2±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 105.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 54.15
    ACD/KOC (pH 5.5): 606.05
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 54.15
    ACD/KOC (pH 7.4): 606.05
    Polar Surface Area: 86 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 305.7±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) =  0.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  573.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  247.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.84E-015  (Modified Grain method)
        Subcooled liquid VP: 9.88E-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):  1121
           log Kow used: 0.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  34260 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.15E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.800E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.52  (KowWin est)
      Log Kaw used:  -20.890  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.410
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2070
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4315  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5771  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0835
       Biowin6 (MITI Non-Linear Model):   0.0014
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1226
     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):  1.32E-010 Pa (9.88E-013 mm Hg)
      Log Koa (Koawin est  ): 21.410
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.28E+004 
           Octanol/air (Koa) model:  6.31E+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 = 101.8656 E-12 cm3/molecule-sec
          Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.260 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 = 0.500 (BCF = 3.162)
           log Kow used: 0.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.15E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.715E+019  hours   (1.548E+018 days)
        Half-Life from Model Lake : 4.052E+020  hours   (1.689E+019 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       6.41e-010       2.52         1000       
       Water     44.3            900          1000       
       Soil      55.6            1.8e+003     1000       
       Sediment  0.0878          8.1e+003     0          
         Persistence Time: 1e+003 hr
    
    
    
    
                        

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