ChemSpider 2D Image | 2-Deoxy-2-[(trifluoroacetyl)amino]-beta-D-galactopyranose | C8H12F3NO6

2-Deoxy-2-[(trifluoroacetyl)amino]-β-D-galactopyranose

  • Molecular FormulaC8H12F3NO6
  • Average mass275.179 Da
  • Monoisotopic mass275.061676 Da
  • ChemSpider ID169319
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-Deoxy-2-[(trifluoroacetyl)amino]-β-D-galactopyranose [ACD/IUPAC Name]
2-Désoxy-2-[(2,2,2-trifluoroacétyl)amino]-β-D-galactopyranose [French] [ACD/IUPAC Name]
2-Desoxy-2-[(trifluoracetyl)amino]-β-D-galactopyranose [German] [ACD/IUPAC Name]
β-D-Galactopyranose, 2-deoxy-2-[(2,2,2-trifluoroacetyl)amino]- [ACD/Index Name]
117766-36-6 [RN]
13770-89-3 [RN]
2,2,2-trifluoro-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide
2,2,2-tris(fluoranyl)-N-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide
N-Trifluoroacetylgalactosamine
N-Trifluoro-galnac

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

Density: 1.7±0.1 g/cm3
Boiling Point: 514.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.5±6.0 kJ/mol
Flash Point: 265.0±30.1 °C
Index of Refraction: 1.514
Molar Refractivity: 48.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.99
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.79
Polar Surface Area: 119 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 162.6±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) =  -1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  1.814e+005
       log Kow used: -1.20 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.20  (KowWin est)
  Log Kaw used:  -16.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5938
   Biowin2 (Non-Linear Model)     :   0.0554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8299
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7653
 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):  9.33E-008 Pa (7E-010 mm Hg)
  Log Koa (Koawin est  ): 15.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0087 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 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]:
    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: -1.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+015  hours   (5.798E+013 days)
    Half-Life from Model Lake : 1.518E+016  hours   (6.325E+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       1.57e-008       2.42         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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