ChemSpider 2D Image | 2,3-Anhydro-4,6-O-benzylidene-alpha-D-allopyranosyl 2,3-anhydro-4,6-O-benzylidene-alpha-D-allopyranoside | C26H26O9

2,3-Anhydro-4,6-O-benzylidene-α-D-allopyranosyl 2,3-anhydro-4,6-O-benzylidene-α-D-allopyranoside

  • Molecular FormulaC26H26O9
  • Average mass482.479 Da
  • Monoisotopic mass482.157684 Da
  • ChemSpider ID9446626
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

2,3-Anhydro-4,6-O-benzylidène-α-D-allopyranoside de 2,3-anhydro-4,6-O-benzylidène-α-D-allopyranosyle [French] [ACD/IUPAC Name]
2,3-Anhydro-4,6-O-benzylidene-α-D-allopyranosyl 2,3-anhydro-4,6-O-benzylidene-α-D-allopyranoside [ACD/IUPAC Name]
2,3-Anhydro-4,6-O-benzyliden-α-D-allopyranosyl-2,3-anhydro-4,6-O-benzyliden-α-D-allopyranosid [German] [ACD/IUPAC Name]
α-D-Allopyranoside, 2,3-anhydro-4,6-O-(phenylmethylene)-α-D-allopyranosyl 2,3-anhydro-4,6-O-(phenylmethylene)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 647.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 264.1±31.4 °C
Index of Refraction: 1.651
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.42
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10528.44
ACD/KOC (pH 5.5): 26351.04
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10528.44
ACD/KOC (pH 7.4): 26351.04
Polar Surface Area: 90 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 327.1±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-012  (Modified Grain method)
    Subcooled liquid VP: 8.56E-010 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):  5474
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  953.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.685E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -21.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.3522
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0989  (months      )
   Biowin4 (Primary Survey Model) :   3.0737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4835
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7765
 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):  1.14E-007 Pa (8.56E-010 mm Hg)
  Log Koa (Koawin est  ): 20.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.3 
       Octanol/air (Koa) model:  8.38E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9822 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.627E-003  L/mol-sec
  Ka Half-Life at pH 7:     135.003  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.426E+020  hours   (5.941E+018 days)
    Half-Life from Model Lake : 1.555E+021  hours   (6.481E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.74e-013       2.01         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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