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Search term: MF = 'C_{22}H_{29}NO_{9}'
ChemSpider 2D Image | 2-Phenylethyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-glucopyranoside | C22H29NO9

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

  • Molecular FormulaC22H29NO9
  • Average mass451.467 Da
  • Monoisotopic mass451.184235 Da
  • ChemSpider ID10392147

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

197574-92-8 [RN]
2-Acétamido-3,4,6-tri-O-acétyl-2-désoxy-β-D-glucopyranoside de 2-phényléthyle [French] [ACD/IUPAC Name]
2-Phenylethyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranoside [ACD/IUPAC Name]
2-Phenylethyl-2-acetamido-3,4,6-tri-O-acetyl-2-desoxy-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2-phenylethyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate [ACD/Index Name]
(2R,3S,4R,5R,6R)-5-acetamido-2-(acetoxymethyl)-6-phenethoxytetrahydro-2H-pyran-3,4-diyl diacetate
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(2-phenylethoxy)oxan-2-yl]methyl acetate
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethoxy)oxan-2-yl]methyl acetate
2,5-Dimethylphenyl2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-?-D-glucopyranoside
2-phenylethyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranoside
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 595.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 314.0±30.1 °C
    Index of Refraction: 1.529
    Molar Refractivity: 111.5±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.84
    ACD/KOC (pH 5.5): 356.89
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.84
    ACD/KOC (pH 7.4): 356.89
    Polar Surface Area: 126 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 49.0±5.0 dyne/cm
    Molar Volume: 361.3±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  142.8
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3713.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.723E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -18.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7533
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4977  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0056  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6779
   Biowin6 (MITI Non-Linear Model):   0.1503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1805
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 19.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  2.16E+007 
   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 =  70.7513 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 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    :  404
      Log Koc:  2.606 

 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 = 0.210 (BCF = 1.621)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+017  hours   (1.234E+016 days)
    Half-Life from Model Lake : 3.231E+018  hours   (1.346E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.58e-011       3.63         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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