ChemSpider 2D Image | 4-Deoxy-4-fluoro-D-mannose | C6H11FO5

4-Deoxy-4-fluoro-D-mannose

  • Molecular FormulaC6H11FO5
  • Average mass182.147 Da
  • Monoisotopic mass182.059052 Da
  • ChemSpider ID170312
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

4-Deoxy-4-fluoro-D-mannose [ACD/IUPAC Name]
4-Desoxy-4-fluor-D-mannose [German] [ACD/IUPAC Name]
4-Désoxy-4-fluoro-D-mannose [French] [ACD/IUPAC Name]
87764-47-4 [RN]
D-Mannose, 4-deoxy-4-fluoro- [ACD/Index Name]
(2S,3R,4R,5R)-4-fluoro-2,3,5,6-tetrahydroxyhexanal
[87764-47-4]
4-Deoxy-4-fluorohexopyranose [ACD/IUPAC Name]
4-deoxy-4-fluoromannose
4-Fluoro-4-deoxy-D-mannopyranose
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 464.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.7±6.0 kJ/mol
Flash Point: 234.5±28.7 °C
Index of Refraction: 1.505
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.26
ACD/LogD (pH 5.5): -2.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.71
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 98 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 121.9±3.0 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) =  -2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-007  (Modified Grain method)
    Subcooled liquid VP: 3.05E-006 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: -2.81 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.81  (KowWin est)
  Log Kaw used:  -6.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5804
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4588  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2994  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0903
   Biowin6 (MITI Non-Linear Model):   0.5175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8523
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000407 Pa (3.05E-006 mm Hg)
  Log Koa (Koawin est  ): 4.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  2.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  2.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1953 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (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: -2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.469E+005  hours   (1.029E+004 days)
    Half-Life from Model Lake : 2.694E+006  hours   (1.122E+005 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       0.128           6.55         1000       
   Water     35.4            208          1000       
   Soil      64.4            416          1000       
   Sediment  0.0612          1.87e+003    0          
     Persistence Time: 363 hr




                    

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