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Search term: C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | D-Fucitol | C6H14O5

D-Fucitol

  • Molecular FormulaC6H14O5
  • Average mass166.172 Da
  • Monoisotopic mass166.084122 Da
  • ChemSpider ID393279
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

D-Fucitol
13074-06-1 [RN]
1-Deoxy-D-galactitol [ACD/IUPAC Name]
1-Desoxy-D-galactitol [German] [ACD/IUPAC Name]
1-Désoxy-D-galactitol [French] [ACD/IUPAC Name]
D-Galactitol, 1-deoxy- [ACD/Index Name]
Fucitol [Wiki]
(2R,3S,4R,5S)-Hexane-1,2,3,4,5-pentaol
(2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol
37114-30-0 [RN]
More...

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

961570X3WO [DBID]
DXA [DBID]
UNII:961570X3WO [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 468.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±6.0 kJ/mol
    Flash Point: 244.3±21.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 37.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -3.43
    ACD/LogD (pH 5.5): -2.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.06
    ACD/LogD (pH 7.4): -2.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.06
    Polar Surface Area: 101 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 75.8±3.0 dyne/cm
    Molar Volume: 116.6±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) =  -2.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  346.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  108.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.38E-007  (Modified Grain method)
        Subcooled liquid VP: 1.57E-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: -2.14 (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 :   1.99E-011  atm-m3/mole
       Group Method:   2.56E-024  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.204E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.14  (KowWin est)
      Log Kaw used:  -9.090  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.950
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4621
       Biowin2 (Non-Linear Model)     :   0.9981
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.6318  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.2552  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8706
       Biowin6 (MITI Non-Linear Model):   0.9426
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7829
     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):  0.000209 Pa (1.57E-006 mm Hg)
      Log Koa (Koawin est  ): 6.950
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0143 
           Octanol/air (Koa) model:  2.19E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.341 
           Mackay model           :  0.534 
           Octanol/air (Koa) model:  0.000175 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  44.0576 E-12 cm3/molecule-sec
          Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.913 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.438 (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: -2.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.793E+007  hours   (1.58E+006 days)
        Half-Life from Model Lake : 4.138E+008  hours   (1.724E+007 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       0.0011          5.83         1000       
       Water     34.5            208          1000       
       Soil      65.5            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 387 hr
    
    
    
    
                        

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