ChemSpider 2D Image | 3,4,6-Tri-O-acetyl-2-azido-2-deoxy-alpha-D-glucopyranosyl chloride | C12H16ClN3O7

3,4,6-Tri-O-acetyl-2-azido-2-deoxy-α-D-glucopyranosyl chloride

  • Molecular FormulaC12H16ClN3O7
  • Average mass349.724 Da
  • Monoisotopic mass349.067688 Da
  • ChemSpider ID114245
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3,4,6-Tri-O-acetyl-2-azido-2-deoxy-α-D-glucopyranosyl chloride [ACD/IUPAC Name]
3,4,6-Tri-O-acetyl-2-azido-2-desoxy-α-D-glucopyranosylchlorid [German] [ACD/IUPAC Name]
Chlorure de 3,4,6-tri-O-acétyl-2-azido-2-désoxy-α-D-glucopyranosyle [French] [ACD/IUPAC Name]
α-D-Glucopyranosyl chloride, 2-azido-2-deoxy-, 3,4,6-triacetate [ACD/Index Name]
1,3,4,6-TETRA-O-ACETYL 2-AZIDO-2-DEOXYGLUCOPYRANOSYLCHLORIDE
1,3,4,6-Tetra-O-acetyl-2-azido-2-deoxyglucopyranosylchloride
3,4,6-Tri-O-acetyl-2-azido-2-deoxyglucopyranosyl chloride
67817-20-3 [RN]
TAADC

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: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.79
ACD/KOC (pH 5.5): 164.96
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.79
ACD/KOC (pH 7.4): 164.96
Polar Surface Area: 100 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) =  -5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  1e+006
       log Kow used: -5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.923E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.97  (KowWin est)
  Log Kaw used:  -19.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6444
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9182  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8061
   Biowin6 (MITI Non-Linear Model):   0.2866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6266
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 13.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  8.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6819 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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]:
  Total Kb for pH > 8 at 25 deg C :  3.568E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.481  days   
  Kb Half-Life at pH 7:     224.808  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+018  hours   (6.166E+016 days)
    Half-Life from Model Lake : 1.614E+019  hours   (6.726E+017 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       9.16e-012       12.4         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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