ChemSpider 2D Image | Methyl 2-acetamido-2-deoxy-4-O-(6-deoxy-alpha-D-galactopyranosyl)-beta-D-glucopyranoside | C15H27NO10

Methyl 2-acetamido-2-deoxy-4-O-(6-deoxy-α-D-galactopyranosyl)-β-D-glucopyranoside

  • Molecular FormulaC15H27NO10
  • Average mass381.376 Da
  • Monoisotopic mass381.163483 Da
  • ChemSpider ID2340670

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-Acétamido-2-désoxy-4-O-(6-désoxy-α-D-galactopyranosyl)-β-D-glucopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 2-acetamido-2-deoxy-4-O-(6-deoxy-α-D-galactopyranosyl)-β-D-glucopyranoside [ACD/IUPAC Name]
Methyl-2-acetamido-2-desoxy-4-O-(6-desoxy-α-D-galactopyranosyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, methyl 2-(acetylamino)-2-deoxy-4-O-(6-deoxy-α-D-galactopyranosyl)- [ACD/Index Name]
153756-68-4 [RN]
Fuc(1-4)glcNAc-OMe
Methyl 2-(acetylamino)-2-deoxy-4-O-(6-deoxy-α-D-galactopyranosyl)-β-D-Glucopyranoside
Methyl fucopyranosyl(1-4)-2-acetamido-2-deoxyglucopyranoside
Methyl α-D-fucopyranosyl(1-4)-2-acetamido-2-deoxy-β-D-glucopyranoside
α-D-Fuc(1-4)-β-D-glcNAc-OMe

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

Density: 1.5±0.1 g/cm3
Boiling Point: 693.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.2±6.0 kJ/mol
Flash Point: 373.3±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 85.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.08
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.08
Polar Surface Area: 167 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 260.7±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) =  -3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-018  (Modified Grain method)
    Subcooled liquid VP: 3.42E-015 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):  1e+006
       log Kow used: -3.46 (estimated)
       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 :   3.57E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.025E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.46  (KowWin est)
  Log Kaw used:  -23.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1803
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0673  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1112  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6908
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0848
 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):  4.56E-013 Pa (3.42E-015 mm Hg)
  Log Koa (Koawin est  ): 20.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+006 
       Octanol/air (Koa) model:  5.83E+007 
   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 = 132.2738 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 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: -3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.203E+022  hours   (1.334E+021 days)
    Half-Life from Model Lake : 3.494E+023  hours   (1.456E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.01e-010       1.94         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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