ChemSpider 2D Image | 1,4:3,6-Dianhydrosorbitol | C6H8O4

1,4:3,6-Dianhydrosorbitol

  • Molecular FormulaC6H8O4
  • Average mass144.125 Da
  • Monoisotopic mass144.042252 Da
  • ChemSpider ID16739231
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1,4:3,6-Dianhydro-D-sorbitol
1,4:3,6-Dianhydro-D-sorbose [ACD/IUPAC Name]
1,4:3,6-Dianhydro-D-sorbose [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-D-sorbose [French] [ACD/IUPAC Name]
1,4:3,6-Dianhydrosorbitol
D-Sorbose, 1,4:3,6-dianhydro- [ACD/Index Name]
1932466-14-2 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 356.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.6±6.0 kJ/mol
Flash Point: 160.0±21.4 °C
Index of Refraction: 1.535
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.29
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.29
Polar Surface Area: 56 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 98.5±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000829  (Modified Grain method)
    Subcooled liquid VP: 0.00161 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):  4.489e+005
       log Kow used: -0.28 (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 :   4.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.502E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -10.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1498
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6420
   Biowin6 (MITI Non-Linear Model):   0.5182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0592
 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):  0.215 Pa (0.00161 mm Hg)
  Log Koa (Koawin est  ): 10.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  0.0078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000505 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6578 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000811 (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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.74E+009  hours   (7.249E+007 days)
    Half-Life from Model Lake : 1.898E+010  hours   (7.908E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.5e-006        6.16         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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