ChemSpider 2D Image | Allyl 3-deoxy-beta-D-xylo-hexopyranoside | C9H16O5

Allyl 3-deoxy-β-D-xylo-hexopyranoside

  • Molecular FormulaC9H16O5
  • Average mass204.220 Da
  • Monoisotopic mass204.099777 Da
  • ChemSpider ID165726
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

3-Désoxy-β-D-xylo-hexopyranoside d'allyle [French] [ACD/IUPAC Name]
Allyl 3-deoxy-β-D-xylo-hexopyranoside [ACD/IUPAC Name]
Allyl-3-desoxy-β-D-xylo-hexopyranosid [German] [ACD/IUPAC Name]
β-D-xylo-Hexopyranoside, 2-propen-1-yl 3-deoxy- [ACD/Index Name]
155835-98-6 [RN]
allyl 3-deoxygalactopyranoside
Allyl 3-deoxy-xylo-hexopyranoside
Allyl 3-deoxy-β-D-galactopyranoside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 196.4±28.7 °C
Index of Refraction: 1.523
Molar Refractivity: 49.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.24
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.24
Polar Surface Area: 79 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 161.9±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  1.695e+005
       log Kow used: -0.71 (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 :   5.60E-013  atm-m3/mole
   Group Method:   1.62E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -10.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4318
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2104  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9220  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7778
   Biowin6 (MITI Non-Linear Model):   0.5228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5891
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 9.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.00209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0337 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 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): 0.512 (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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+009  hours   (6.225E+007 days)
    Half-Life from Model Lake :  1.63E+010  hours   (6.791E+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       2.33e-005       2.67         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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