ChemSpider 2D Image | 4,6-benzylidene-d-galactose | C13H16O6

4,6-benzylidene-d-galactose

  • Molecular FormulaC13H16O6
  • Average mass268.263 Da
  • Monoisotopic mass268.094696 Da
  • ChemSpider ID9521133

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

3006-41-5 [RN]
4,6-benzylidene-d-galactose
4,6-O-Benzyliden-D-xylo-hexose [German] [ACD/IUPAC Name]
4,6-O-Benzylidene-D-galactose [ACD/IUPAC Name]
4,6-O-Benzylidene-D-xylo-hexose [ACD/IUPAC Name]
4,6-O-Benzylidène-D-xylo-hexose [French] [ACD/IUPAC Name]
D-xylo-Hexose, 4,6-O-(phenylmethylene)- [ACD/Index Name]
(2R)-3-((4S,5R)-5-hydroxy-2-phenyl(1,3-dioxan-4-yl))-2,3-dihydroxypropanal
[3006-41-5] [RN]
4,6-O-Benzylidenehexopyranose [ACD/IUPAC Name]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 521.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 201.7±23.6 °C
    Index of Refraction: 1.580
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.39
    ACD/KOC (pH 5.5): 83.46
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.39
    ACD/KOC (pH 7.4): 83.46
    Polar Surface Area: 96 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 194.5±3.0 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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-010  (Modified Grain method)
    Subcooled liquid VP: 3.59E-009 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):  2.853e+004
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1132  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7864
   Biowin6 (MITI Non-Linear Model):   0.7239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2437
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.79E-007 Pa (3.59E-009 mm Hg)
  Log Koa (Koawin est  ): 10.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27 
       Octanol/air (Koa) model:  0.00448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9257 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+009  hours   (4.939E+007 days)
    Half-Life from Model Lake : 1.293E+010  hours   (5.388E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00529         2.4          1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 575 hr

    Click to predict properties on the Chemicalize site


    Advertisement