ChemSpider 2D Image | 1,3,4,6-Tetra-O-acetyl-2-deoxy-2-[(trifluoroacetyl)amino]hexopyranose | C16H20F3NO10

1,3,4,6-Tetra-O-acetyl-2-deoxy-2-[(trifluoroacetyl)amino]hexopyranose

  • Molecular FormulaC16H20F3NO10
  • Average mass443.326 Da
  • Monoisotopic mass443.103943 Da
  • ChemSpider ID237344

More details:

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

1,3,4,6-Tetra-O-acetyl-2-deoxy-2-[(trifluoroacetyl)amino]hexopyranose [ACD/IUPAC Name]
1,3,4,6-Tétra-O-acétyl-2-désoxy-2-[(2,2,2-trifluoroacétyl)amino]hexopyranose [French] [ACD/IUPAC Name]
1,3,4,6-Tetra-O-acetyl-2-desoxy-2-[(trifluoracetyl)amino]hexopyranose [German] [ACD/IUPAC Name]
Hexopyranose, 2-deoxy-2-[(2,2,2-trifluoroacetyl)amino]-, 1,3,4,6-tetraacetate [ACD/Index Name]
[3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
1,3,4,6-Tetra-O-acetyl-2-deoxy-2-trifluoracetamido-D-glucose
1092698-58-2 [RN]
7139-63-1 [RN]

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

BAS 00931881 [DBID]
NSC111594 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 495.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.3±28.7 °C
    Index of Refraction: 1.467
    Molar Refractivity: 87.3±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 3.21
    ACD/KOC (pH 5.5): 80.18
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.89
    ACD/KOC (pH 7.4): 72.08
    Polar Surface Area: 144 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 44.1±5.0 dyne/cm
    Molar Volume: 314.7±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.52E-007 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):  468.7
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3783e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.256E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -18.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5756
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2045  (months      )
   Biowin4 (Primary Survey Model) :   4.0452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0617
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6033
 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):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 18.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  2.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6254 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1257
      Log Koc:  3.100 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.862E+016  hours   (4.109E+015 days)
    Half-Life from Model Lake : 1.076E+018  hours   (4.483E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.14e-012       3.97         1000       
   Water     46.5            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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