ChemSpider 2D Image | Ethyl (5R)-2,3,4-tri-O-acetyl-5-(2-methoxy-2-oxoethyl)-beta-D-xylopyranoside | C16H24O10

Ethyl (5R)-2,3,4-tri-O-acetyl-5-(2-methoxy-2-oxoethyl)-β-D-xylopyranoside

  • Molecular FormulaC16H24O10
  • Average mass376.356 Da
  • Monoisotopic mass376.136932 Da
  • ChemSpider ID6092026
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5R)-2,3,4-Tri-O-acétyl-5-(2-méthoxy-2-oxoéthyl)-β-D-xylopyranoside d'éthyle [French] [ACD/IUPAC Name]
Ethyl (5R)-2,3,4-tri-O-acetyl-5-(2-methoxy-2-oxoethyl)-β-D-xylopyranoside [ACD/IUPAC Name]
Ethyl-(5R)-2,3,4-tri-O-acetyl-5-(2-methoxy-2-oxoethyl)-β-D-xylopyranosid [German] [ACD/IUPAC Name]
β-D-gluco-Heptopyranosiduronic acid, ethyl 6-deoxy-, methyl ester, triacetate [ACD/Index Name]
methyl 2-((4S,2R,3R,5R,6R)-3,4,5-triacetyloxy-6-ethoxy-2H-3,4,5,6-tetrahydropy ran-2-yl)acetate

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

ZINC05711475 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 415.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 178.6±28.8 °C
Index of Refraction: 1.476
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 96.47
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 96.47
Polar Surface Area: 124 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 301.2±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-006  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  4789
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-016  atm-m3/mole
   Group Method:   3.46E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -13.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5704
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9110  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2011  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1334
   Biowin6 (MITI Non-Linear Model):   0.8234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8604
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 13.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5989 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.69
      Log Koc:  1.958 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.551E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.592  days   
  Kb Half-Life at pH 7:     225.924  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.053E+012  hours   (1.272E+011 days)
    Half-Life from Model Lake : 3.331E+013  hours   (1.388E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.38e-009       5.39         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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