ChemSpider 2D Image | Allyl b-D-galactopyranoside | C9H16O6

Allyl b-D-galactopyranoside

  • Molecular FormulaC9H16O6
  • Average mass220.220 Da
  • Monoisotopic mass220.094681 Da
  • ChemSpider ID9195578

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2595-07-5 [RN]
Allyl b-D-galactopyranoside
Allyl β-D-galactopyranoside [ACD/IUPAC Name]
Allyl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
β-D-Galactopyranoside d'allyle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, 2-propen-1-yl [ACD/Index Name]
β-D-Galactopyranoside, 2-propenyl
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
(2R,3R,4S,5R,6R)-2-(Allyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol
More...

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

05.07.2595 [DBID]
2595-07-05 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 415.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±6.0 kJ/mol
    Flash Point: 204.8±28.7 °C
    Index of Refraction: 1.550
    Molar Refractivity: 51.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.86
    ACD/LogD (pH 5.5): -1.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.55
    ACD/LogD (pH 7.4): -1.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.55
    Polar Surface Area: 99 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 160.0±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-009  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  8.946e+005
       log Kow used: -1.66 (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:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-014  atm-m3/mole
   Group Method:   3.08E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -12.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5829
   Biowin2 (Non-Linear Model)     :   0.0754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3350  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8841
   Biowin6 (MITI Non-Linear Model):   0.5665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8813
 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):  1.13E-005 Pa (8.46E-008 mm Hg)
  Log Koa (Koawin est  ): 10.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.00641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0332 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.365 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.93 (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: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.238E+010  hours   (1.766E+009 days)
    Half-Life from Model Lake : 4.624E+011  hours   (1.926E+010 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       8.7e-006        2.44         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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