ChemSpider 2D Image | 4-Methoxyphenyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-glucopyranoside | C21H27NO10

4-Methoxyphenyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranoside

  • Molecular FormulaC21H27NO10
  • Average mass453.440 Da
  • Monoisotopic mass453.163483 Da
  • ChemSpider ID5050375

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Acétamido-3,4,6-tri-O-acétyl-2-désoxy-β-D-glucopyranoside de 4-méthoxyphényle [French] [ACD/IUPAC Name]
38229-72-0 [RN]
4-Methoxyphenyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranoside [ACD/IUPAC Name]
4-Methoxyphenyl-2-acetamido-3,4,6-tri-O-acetyl-2-desoxy-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-methoxyphenyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate [ACD/Index Name]
(2R,3S,4R,5R,6S)-5-Acetamido-2-(acetoxymethyl)-6-(4-methoxyphenoxy)tetrahydro-2H-pyran-3,4-diyl diacetate
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
[(2R,3S,4R,5R,6S)-5-ACETAMIDO-3-ACETYLOXY-2-(ACETYLOXYMETHYL)-6-(4-METHOXYPHENOXY)OXAN-4-YL] ACETATE
4-methoxyphenyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxyhexopyranoside
4'-METHOXYPHENYL-2-ACETAMIDO-3,4,6-TRI-O-ACETYL-2-DEOXY-β-D-GLUCOPYRANOSIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-159/37282004 [DBID]
ChemDiv1_023720 [DBID]
MLS000703065 [DBID]
SMR000228501 [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: 615.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.9±31.5 °C
    Index of Refraction: 1.532
    Molar Refractivity: 108.6±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.77
    ACD/KOC (pH 5.5): 136.85
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.77
    ACD/KOC (pH 7.4): 136.85
    Polar Surface Area: 136 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 50.3±5.0 dyne/cm
    Molar Volume: 350.7±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.54E-009 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):  24.17
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1744.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -20.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1808
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4386  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2303  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0595
   Biowin6 (MITI Non-Linear Model):   0.6359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3262
 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):  2.05E-007 Pa (1.54E-009 mm Hg)
  Log Koa (Koawin est  ): 22.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  4.12E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0602 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  353.4
      Log Koc:  2.548 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.568E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.481  days   
  Kb Half-Life at pH 7:     224.808  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.894 (BCF = 7.839)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.291E+018  hours   (3.038E+017 days)
    Half-Life from Model Lake : 7.954E+019  hours   (3.314E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       1.45e-012       3.42         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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