ChemSpider 2D Image | 1,4:3,6-Dianhydro-L-iditol | C6H10O4

1,4:3,6-Dianhydro-L-iditol

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID21171075
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1,4:3,6-Dianhydro-L-iditol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-L-iditol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-L-iditol [French] [ACD/IUPAC Name]
L-Iditol, 1,4:3,6-dianhydro- [ACD/Index Name]
(3S,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diol
(3S,3aR,6S,6aR)-Hexahydro-furo[3,2-b]furan-3,6-diol
1,4:3,6-Dianhydro-D-sorbitol
24332-71-6 [RN]
5627-19-0 [RN]
641-74-7 [RN]
More...

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

329207_ALDRICH [DBID]
33426_FLUKA [DBID]
MFCD00064818 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 372.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±6.0 kJ/mol
    Flash Point: 178.8±27.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 32.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.75
    ACD/LogD (pH 5.5): -1.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.22
    ACD/LogD (pH 7.4): -1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.22
    Polar Surface Area: 59 Å2
    Polarizability: 12.7±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 99.0±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) =  -0.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  266.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  60.53  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000307  (Modified Grain method)
        MP  (exp database):  62.5 deg C
        Subcooled liquid VP: 0.000687 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):  4.714e+005
           log Kow used: -0.91 (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 :   7.73E-013  atm-m3/mole
       Group Method:   2.56E-017  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.252E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.91  (KowWin est)
      Log Kaw used:  -10.500  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.590
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3007
       Biowin2 (Non-Linear Model)     :   0.0244
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1788  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8763  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6918
       Biowin6 (MITI Non-Linear Model):   0.5140
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5049
     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):  0.0916 Pa (0.000687 mm Hg)
      Log Koa (Koawin est  ): 9.590
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.28E-005 
           Octanol/air (Koa) model:  0.000955 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00118 
           Mackay model           :  0.00261 
           Octanol/air (Koa) model:  0.071 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  37.0656 E-12 cm3/molecule-sec
          Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.463 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0019 (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: -0.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.156E+008  hours   (3.815E+007 days)
        Half-Life from Model Lake : 9.989E+009  hours   (4.162E+008 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       1.82e-005       6.93         1000       
       Water     38.9            360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -0.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  266.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  60.53  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000307  (Modified Grain method)
        MP  (exp database):  62.5 deg C
        Subcooled liquid VP: 0.000687 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):  4.714e+005
           log Kow used: -0.91 (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 :   7.73E-013  atm-m3/mole
       Group Method:   2.56E-017  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.252E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.91  (KowWin est)
      Log Kaw used:  -10.500  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.590
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3007
       Biowin2 (Non-Linear Model)     :   0.0244
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1788  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8763  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6918
       Biowin6 (MITI Non-Linear Model):   0.5140
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5049
     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):  0.0916 Pa (0.000687 mm Hg)
      Log Koa (Koawin est  ): 9.590
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.28E-005 
           Octanol/air (Koa) model:  0.000955 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00118 
           Mackay model           :  0.00261 
           Octanol/air (Koa) model:  0.071 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  37.0656 E-12 cm3/molecule-sec
          Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.463 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0019 (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: -0.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.156E+008  hours   (3.815E+007 days)
        Half-Life from Model Lake : 9.989E+009  hours   (4.162E+008 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       1.82e-005       6.93         1000       
       Water     38.9            360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement