ChemSpider 2D Image | 1,3,4,6-Tetra-O-acetyl-2-azido-2-deoxy-alpha-D-galactopyranose | C14H19N3O9

1,3,4,6-Tetra-O-acetyl-2-azido-2-deoxy-α-D-galactopyranose

  • Molecular FormulaC14H19N3O9
  • Average mass373.315 Da
  • Monoisotopic mass373.112122 Da
  • ChemSpider ID10376357
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1,3,4,6-Tetra-O-acetyl-2-azido-2-deoxy-α-D-galactopyranose
1,3,4,6-Tetra-O-acetyl-2-azido-2-deoxy-α-D-galactopyranose [ACD/IUPAC Name]
1,3,4,6-Tetra-O-acetyl-2-azido-2-desoxy-α-D-galactopyranose [German] [ACD/IUPAC Name]
1,3,4,6-Tétra-O-acétyl-2-azido-2-désoxy-α-D-galactopyranose [French] [ACD/IUPAC Name]
α-D-Galactopyranose, 2-azido-2-deoxy-, 1,3,4,6-tetraacetate [ACD/Index Name]
[(2R,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-azidooxan-2-yl]methyl acetate
[(3S,2R,4R,5R,6R)-3,4,6-triacetyloxy-5-(diazoazamvinyl)-2H-3,4,5,6-tetrahydropyran-2-yl]methyl acetate
[67817-30-5]
1,3,4,6-tetra-o-acetyl-2-azido-2-deoxy- d-galactopyranose
1,3,4,6-tetra-o-acetyl-2-azido-2-deoxy-&α;-d-galactopyranose
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.12
ACD/KOC (pH 5.5): 127.24
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.12
ACD/KOC (pH 7.4): 127.24
Polar Surface Area: 127 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  1e+006
       log Kow used: -6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46800 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.043E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.69  (KowWin est)
  Log Kaw used:  -21.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9187
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9241  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2138  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0789
   Biowin6 (MITI Non-Linear Model):   0.8193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7335
 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):  4.87E-008 Pa (3.65E-010 mm Hg)
  Log Koa (Koawin est  ): 14.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.6 
       Octanol/air (Koa) model:  245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5268 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14
      Log Koc:  1.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.596E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.305  days   
  Kb Half-Life at pH 7:     223.054  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -6.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.261E+020  hours   (9.421E+018 days)
    Half-Life from Model Lake : 2.467E+021  hours   (1.028E+020 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       4.76e-013       4.62         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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