ChemSpider 2D Image | Methyl 2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranoside | C17H30N2O11

Methyl 2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-β-D-glucopyranoside

  • Molecular FormulaC17H30N2O11
  • Average mass438.427 Da
  • Monoisotopic mass438.184967 Da
  • ChemSpider ID2339619

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-Acétamido-4-O-(2-acétamido-2-désoxy-β-D-glucopyranosyl)-2-désoxy-β-D-glucopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-β-D-glucopyranoside [ACD/IUPAC Name]
Methyl-2-acetamido-4-O-(2-acetamido-2-desoxy-β-D-glucopyranosyl)-2-desoxy-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, methyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy- [ACD/Index Name]
19272-54-9 [RN]
21217-11-8 [RN]
b-D-Glucopyranoside, methyl2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-b-D-glucopyranosyl]-2-deoxy-
Methyl N,N'-diacetyl-β-D-chitobioside
O-METHYL-DI-N-ACETYL SS-CHITOBIOSIDE
O-Methyl-di-N-acetyl β-chitobioside
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 848.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.2±6.0 kJ/mol
Flash Point: 466.9±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.90
ACD/LogD (pH 5.5): -2.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): -2.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.42
Polar Surface Area: 196 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 297.3±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) =  -4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-023  (Modified Grain method)
    Subcooled liquid VP: 1.85E-019 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):  5.596e+005
       log Kow used: -4.46 (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 :   1.89E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.402E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.46  (KowWin est)
  Log Kaw used:  -27.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3633
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8870  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2343  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6971
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4571
 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):  2.47E-017 Pa (1.85E-019 mm Hg)
  Log Koa (Koawin est  ): 22.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+011 
       Octanol/air (Koa) model:  1.1E+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 = 146.8383 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 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: -4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.486E+025  hours   (2.703E+024 days)
    Half-Life from Model Lake : 7.076E+026  hours   (2.948E+025 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       5.63e-009       1.75         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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