ChemSpider 2D Image | 1,3,4,6-Tetra-O-acetyl-2-[(bromoacetyl)amino]-2-deoxy-beta-D-glucopyranose | C16H22BrNO10

1,3,4,6-Tetra-O-acetyl-2-[(bromoacetyl)amino]-2-deoxy-β-D-glucopyranose

  • Molecular FormulaC16H22BrNO10
  • Average mass468.251 Da
  • Monoisotopic mass467.042694 Da
  • ChemSpider ID171823
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1,3,4,6-Tétra-O-acétyl-2-[(2-bromoacétyl)amino]-2-désoxy-β-D-glucopyranose [French] [ACD/IUPAC Name]
1,3,4,6-Tetra-O-acetyl-2-[(bromacetyl)amino]-2-desoxy-β-D-glucopyranose [German] [ACD/IUPAC Name]
1,3,4,6-Tetra-O-acetyl-2-[(bromoacetyl)amino]-2-deoxy-β-D-glucopyranose [ACD/IUPAC Name]
β-D-Glucopyranose, 2-[(2-bromoacetyl)amino]-2-deoxy-, 1,3,4,6-tetraacetate [ACD/Index Name]
1,3,4,6-Tetra-O-acetyl-2-deoxy-2-(bromoacetamido)-β-D-glucose
68499-61-6 [RN]
Glucose, 2-deoxy-2-(bromoacetamido)-1,3,4,6-tetra-O-acetyl-, β-D-
GLUCOSE,2-DEOXY-2-(BROMOACETAMIDO)-1,3,4,6-TETRA-O-ACETYL-,β-D-
N-bromoacetyl-??-d-glucosamine tetra-O-acetate
N-Bromoacetyl-β-D-glucosamine tetra-O-acetate
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 563.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.5±30.1 °C
Index of Refraction: 1.517
Molar Refractivity: 94.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 62.15
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.25
ACD/KOC (pH 7.4): 62.13
Polar Surface Area: 144 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 312.7±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  691.5
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1131e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.839E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -20.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0380
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6913  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3191  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0816
   Biowin6 (MITI Non-Linear Model):   0.3328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9884
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 20.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  5.97E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3216 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  551.4
      Log Koc:  2.741 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.923E+018  hours   (2.885E+017 days)
    Half-Life from Model Lake : 7.553E+019  hours   (3.147E+018 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       3.01e-013       3.65         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr




                    

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