ChemSpider 2D Image | (1S)-4-O-Acetyl-1,5-anhydro-1-({[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}methyl)-D-glucitol | C24H24O11

(1S)-4-O-Acetyl-1,5-anhydro-1-({[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}methyl)-D-glucitol

  • Molecular FormulaC24H24O11
  • Average mass488.441 Da
  • Monoisotopic mass488.131866 Da
  • ChemSpider ID9929927

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-4-O-Acetyl-1,5-anhydro-1-({[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}methyl)-D-glucitol [ACD/IUPAC Name]
(1S)-4-O-Acetyl-1,5-anhydro-1-({[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}methyl)-D-glucitol [German] [ACD/IUPAC Name]
(1S)-4-O-Acétyl-1,5-anhydro-1-({[5-hydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yl]oxy}méthyl)-D-glucitol [French] [ACD/IUPAC Name]
D-glycero-D-gulo-Heptitol, 2,6-anhydro-1-O-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl]-, 5-acetate [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 768.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 264.4±26.4 °C
Index of Refraction: 1.690
Molar Refractivity: 117.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 5.94
ACD/KOC (pH 5.5): 119.23
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.90
Polar Surface Area: 172 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 88.8±5.0 dyne/cm
Molar Volume: 307.1±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-021  (Modified Grain method)
    Subcooled liquid VP: 2.78E-018 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):  81.92
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.854e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -24.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3203
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9412
   Biowin6 (MITI Non-Linear Model):   0.3127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7981
 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):  3.71E-016 Pa (2.78E-018 mm Hg)
  Log Koa (Koawin est  ): 26.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+009 
       Octanol/air (Koa) model:  4.9E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.2344 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.397 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22
      Log Koc:  1.342 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.751 (BCF = 0.1773)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+023  hours   (5.938E+021 days)
    Half-Life from Model Lake : 1.555E+024  hours   (6.478E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       6.9e-008        0.64         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement