ChemSpider 2D Image | L-(−)-Allose | C6H12O6

L-(−)-Allose

  • Molecular FormulaC6H12O6
  • Average mass180.156 Da
  • Monoisotopic mass180.063385 Da
  • ChemSpider ID99879
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

L-(−)-Allose
231-565-3 [EINECS]
7635-11-2 [RN]
aldehydo-L-allo-hexose
aldehydo-L-allose
Allose [Wiki]
L-Allose [ACD/Index Name] [ACD/IUPAC Name]
L-Allose [German] [ACD/Index Name] [ACD/IUPAC Name]
L-Allose [French] [ACD/Index Name] [ACD/IUPAC Name]
(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7635112 [DBID]
ZINC04095694 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 527.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±6.0 kJ/mol
    Flash Point: 286.7±26.6 °C
    Index of Refraction: 1.573
    Molar Refractivity: 37.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -3.17
    ACD/LogD (pH 5.5): -2.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.49
    ACD/LogD (pH 7.4): -2.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.49
    Polar Surface Area: 118 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 92.1±3.0 dyne/cm
    Molar Volume: 113.9±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) =  -2.43
        Log Kow (Exper. database match) =  -3.24
           Exper. Ref:  Sangster 1994
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  375.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  127.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
        MP  (exp database):  132 dec deg C
        Subcooled liquid VP: 1.91E-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):  1e+006
           log Kow used: -3.24 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  6.83e+005 mg/L ( deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
         Water Sol (Exper. database match) =  7.13e+005 mg/L (17 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  683000.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
        Wat Sol (Exper. database match) =  713000.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.88E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.840E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.24  (exp database)
      Log Kaw used:  -8.619  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.379
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.7401
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.6232  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.4317  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.2400
       Biowin6 (MITI Non-Linear Model):   0.9941
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9851
     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):  2.55E-005 Pa (1.91E-007 mm Hg)
      Log Koa (Koawin est  ): 5.379
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.118 
           Octanol/air (Koa) model:  5.87E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.81 
           Mackay model           :  0.904 
           Octanol/air (Koa) model:  4.7E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  84.8614 E-12 cm3/molecule-sec
          Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.512 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.857 (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: -3.24 (expkow database)
    
     Volatilization from Water:
        Henry LC:  5.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.336E+007  hours   (5.569E+005 days)
        Half-Life from Model Lake : 1.458E+008  hours   (6.075E+006 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       0.013           3.02         1000       
       Water     34.7            208          1000       
       Soil      65.3            416          1000       
       Sediment  0.06            1.87e+003    0          
         Persistence Time: 382 hr
    
    
    
    
                        

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