ChemSpider 2D Image | 1,5-Anhydro-4,6-O-benzylidene-2-O-(4-methylbenzoyl)-D-glucitol | C21H22O6

1,5-Anhydro-4,6-O-benzylidene-2-O-(4-methylbenzoyl)-D-glucitol

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID10382924

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1,5-Anhydro-4,6-O-benzyliden-2-O-(4-methylbenzoyl)-D-glucitol [German] [ACD/IUPAC Name]
1,5-Anhydro-4,6-O-benzylidene-2-O-(4-methylbenzoyl)-D-glucitol [ACD/IUPAC Name]
1,5-Anhydro-4,6-O-benzylidène-2-O-(4-méthylbenzoyl)-D-glucitol [French] [ACD/IUPAC Name]
156715-23-0 [RN]
D-Glucitol, 1,5-anhydro-4,6-O-(phenylmethylene)-, 2-(4-methylbenzoate) [ACD/Index Name]
1,5-Anhydro-4,6-O-benzylidene-2-O-p-toluoyl-D-glucitol
1,5-Anhydro-4,6-O-benzylidene-2-O-toluoyl-D-glucitol
MFCD07367642

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 558.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 197.8±23.6 °C
    Index of Refraction: 1.611
    Molar Refractivity: 97.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 648.52
    ACD/KOC (pH 5.5): 3584.08
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 648.52
    ACD/KOC (pH 7.4): 3584.06
    Polar Surface Area: 74 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 281.0±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-012  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  193.6
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2046.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -14.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0448
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3144
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6927
 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):  8.04E-008 Pa (6.03E-010 mm Hg)
  Log Koa (Koawin est  ): 16.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.3 
       Octanol/air (Koa) model:  1.87E+004 
   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 =  81.4341 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 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 Kb for pH > 8 at 25 deg C :  1.442E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.523  years  
  Kb Half-Life at pH 7:      15.230  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.005 (BCF = 10.12)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.163E+013  hours   (9.012E+011 days)
    Half-Life from Model Lake : 2.359E+014  hours   (9.831E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       8.96e-007       3.15         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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