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Search term: OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 1,4-Sorbitan | C6H12O5

1,4-Sorbitan

  • Molecular FormulaC6H12O5
  • Average mass164.156 Da
  • Monoisotopic mass164.068466 Da
  • ChemSpider ID9129076
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1,4-Anhydro-D-glucitol [ACD/IUPAC Name]
1,4-Anhydro-D-glucitol [German] [ACD/IUPAC Name]
1,4-Anhydro-D-glucitol [French] [ACD/IUPAC Name]
1,4-Anhydro-D-sorbitol
1,4-Sorbitan
100402-56-0 [RN]
248-391-9 [EINECS]
27299-12-3 [RN]
D-Glucitol, 1,4-anhydro- [ACD/Index Name]
MFCD00272634 [MDL number]
More...

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

6O92ICV9RU [DBID]
AV0YTZ4E6J [DBID]
UNII:6O92ICV9RU [DBID]
UNII:AV0YTZ4E6J [DBID]
UNII-AV0YTZ4E6J [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 442.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±6.0 kJ/mol
    Flash Point: 221.4±27.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 35.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.88
    ACD/LogD (pH 5.5): -1.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.23
    ACD/LogD (pH 7.4): -1.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.23
    Polar Surface Area: 90 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 89.5±3.0 dyne/cm
    Molar Volume: 104.3±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) =  -2.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  339.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  103.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.33E-007  (Modified Grain method)
        Subcooled liquid VP: 2.53E-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: -2.36 (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 :   2.66E-013  atm-m3/mole
       Group Method:   2.74E-023  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  9.353E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.36  (KowWin est)
      Log Kaw used:  -10.964  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.604
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9570
       Biowin2 (Non-Linear Model)     :   0.8481
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.4676  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1190  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9256
       Biowin6 (MITI Non-Linear Model):   0.8669
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9684
     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):  0.000337 Pa (2.53E-006 mm Hg)
      Log Koa (Koawin est  ): 8.604
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00889 
           Octanol/air (Koa) model:  9.86E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.243 
           Mackay model           :  0.416 
           Octanol/air (Koa) model:  0.00783 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  43.9457 E-12 cm3/molecule-sec
          Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.921 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.329 (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: -2.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.82E+009  hours   (1.175E+008 days)
        Half-Life from Model Lake : 3.076E+010  hours   (1.282E+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       1.26e-005       5.84         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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