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Search term: MF = 'C_{22}H_{26}O_{11}'
ChemSpider 2D Image | 4-Acetylphenyl 2,3,4,6-tetra-O-acetylhexopyranoside | C22H26O11

4-Acetylphenyl 2,3,4,6-tetra-O-acetylhexopyranoside

  • Molecular FormulaC22H26O11
  • Average mass466.435 Da
  • Monoisotopic mass466.147522 Da
  • ChemSpider ID498405

More details:

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

2,3,4,6-Tétra-O-acétylhexopyranoside de 4-acétylphényle [French] [ACD/IUPAC Name]
3,5-di(acetyloxy)-2-[(acetyloxy)methyl]-6-(4-acetylphenoxy)tetrahydro-2H-pyran-4-yl acetate
4-Acetylphenyl 2,3,4,6-tetra-O-acetylhexopyranoside [ACD/IUPAC Name]
4-Acetylphenyl-2,3,4,6-tetra-O-acetylhexopyranosid [German] [ACD/IUPAC Name]
Ethanone, 1-[4-[(2,3,4,6-tetra-O-acetylhexopyranosyl)oxy]phenyl]- [ACD/Index Name]
25876-45-3 [RN]
3,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-acetylphenoxy)-2H-3,4,5,6-tetrahydropyran-4-yl acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 237.1±30.2 °C
Index of Refraction: 1.528
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.90
ACD/KOC (pH 5.5): 337.54
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.90
ACD/KOC (pH 7.4): 337.54
Polar Surface Area: 141 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 356.2±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.55E-008 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):  124.7
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  548.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-020  atm-m3/mole
   Group Method:   4.35E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.959E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -17.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0136
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6400  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1604
   Biowin6 (MITI Non-Linear Model):   0.7779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4960
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 18.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  2.2E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4369 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1195
      Log Koc:  3.077 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.357E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.975  days   
  Kb Half-Life at pH 7:     149.753  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.663 (BCF = 0.2175)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.363E+016  hours   (1.401E+015 days)
    Half-Life from Model Lake : 3.669E+017  hours   (1.529E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       2.2e-011        4.11         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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