ChemSpider 2D Image | Methyl 3-amino-2,3,6-trideoxy-2-fluoro-alpha-D-altropyranoside | C7H14FNO3

Methyl 3-amino-2,3,6-trideoxy-2-fluoro-α-D-altropyranoside

  • Molecular FormulaC7H14FNO3
  • Average mass179.189 Da
  • Monoisotopic mass179.095779 Da
  • ChemSpider ID113067
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3-Amino-2,3,6-tridésoxy-2-fluoro-α-D-altropyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 3-amino-2,3,6-trideoxy-2-fluoro-α-D-altropyranoside [ACD/IUPAC Name]
Methyl-3-amino-2,3,6-tridesoxy-2-fluor-α-D-altropyranosid [German] [ACD/IUPAC Name]
α-D-Altropyranoside, methyl 3-amino-2,3,6-trideoxy-2-fluoro- [ACD/Index Name]
2-Fluororistosamine
99773-75-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 269.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.0±6.0 kJ/mol
Flash Point: 116.9±27.3 °C
Index of Refraction: 1.466
Molar Refractivity: 41.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.67
Polar Surface Area: 65 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 37.7±5.0 dyne/cm
Molar Volume: 148.2±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) =  -1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00122  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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: -1.71 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.71  (KowWin est)
  Log Kaw used:  -11.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2801
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9702  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4568
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6697
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 9.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8987 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000622 (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: -1.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+010  hours   (5.001E+008 days)
    Half-Life from Model Lake : 1.309E+011  hours   (5.456E+009 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       1.54e-006       13.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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