ChemSpider 2D Image | 4-Formylphenyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside | C21H24O11

4-Formylphenyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside

  • Molecular FormulaC21H24O11
  • Average mass452.409 Da
  • Monoisotopic mass452.131866 Da
  • ChemSpider ID10206416

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,3,4,6-Tétra-O-acétyl-β-D-glucopyranoside de 4-formylphényle [French] [ACD/IUPAC Name]
31873-42-4 [RN]
4-Formylphenyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside [ACD/IUPAC Name]
4-Formylphenyl-2,3,4,6-tetra-O-acetyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Benzaldehyde, 4-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]- [ACD/Index Name]
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
4-Formylphenyl (2,3,4,6-tetra-O-acetyl)-β-D-glucopyranoside
4-FORMYLPHENYL 2,3,4,6-TETRA-O-ACETYL-B-D-GLUCOPYRANOSIDE
4'-Formylphenyl 2,3,4,6-tetra-O-acetyl-ß-D-glucopy
4'-FORMYLPHENYL 2,3,4,6-TETRA-O-ACETYL-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: 546.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 235.7±30.2 °C
Index of Refraction: 1.531
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.13
ACD/KOC (pH 5.5): 254.65
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.13
ACD/KOC (pH 7.4): 254.65
Polar Surface Area: 141 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 340.2±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  142.4
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  502.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-020  atm-m3/mole
   Group Method:   1.12E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -17.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2981
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7158  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3749  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4954
   Biowin6 (MITI Non-Linear Model):   0.9721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0901
 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):  4.52E-006 Pa (3.39E-008 mm Hg)
  Log Koa (Koawin est  ): 18.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  1.77E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6914 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.9
      Log Koc:  2.927 

 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 = 0.206 (BCF = 1.605)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+016  hours   (1.008E+015 days)
    Half-Life from Model Lake : 2.638E+017  hours   (1.099E+016 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       2.24e-011       3.85         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

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