ChemSpider 2D Image | 4-Azido-4-deoxy-D-glucose | C6H11N3O5

4-Azido-4-deoxy-D-glucose

  • Molecular FormulaC6H11N3O5
  • Average mass205.169 Da
  • Monoisotopic mass205.069870 Da
  • ChemSpider ID134242
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

4-Azido-4-deoxy-D-glucose [ACD/IUPAC Name]
4-Azido-4-deoxy-β-D-glucose
4-Azido-4-desoxy-D-glucose [German] [ACD/IUPAC Name]
4-Azido-4-désoxy-D-glucose [French] [ACD/IUPAC Name]
D-Glucose, 4-azido-4-deoxy- [ACD/Index Name]
(2R,3S,4R,5S)-4-azido-2,3,5,6-tetrahydroxy-hexanal
20379-59-3 [RN]
4-azido-4-deoxyglucose

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: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.16
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.16
Polar Surface Area: 110 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) =  -9.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-015  (Modified Grain method)
    Subcooled liquid VP: 4.19E-013 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: -9.15 (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 :   1.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.023E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -9.15  (KowWin est)
  Log Kaw used:  -16.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5689
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4057  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2647  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9922
   Biowin6 (MITI Non-Linear Model):   0.9739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4146
 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):  5.59E-011 Pa (4.19E-013 mm Hg)
  Log Koa (Koawin est  ): 7.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+004 
       Octanol/air (Koa) model:  2.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3838 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.659 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    :  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: -9.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.975E+014  hours   (2.073E+013 days)
    Half-Life from Model Lake : 5.427E+015  hours   (2.261E+014 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       0.000198        3.32         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






Advertisement