ChemSpider 2D Image | DMI | C8H14O4

DMI

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID56694
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R,3aR,6S,6aR)-3,6-Dimethoxyhexahydrofuro[3,2-b]furan
1,4:3,6-Dianhydro-2,5-di-O-methyl-D-glucitol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-di-O-methyl-D-glucitol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-di-O-méthyl-D-glucitol [French] [ACD/IUPAC Name]
1,4:3,6-Dianhydrosorbitol 2,5-dimethyl ether
2,5-Di-O-methyl-1,4:3,6-dianhydro-D-glucitol
226-159-8 [EINECS]
5306-85-4 [RN]
D-Glucitol, 1,4:3,6-dianhydro-2,5-di-O-methyl
D-Glucitol, 1,4:3,6-dianhydro-2,5-di-O-methyl- [ACD/Index Name]
More...

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

SA6A6V432S [DBID]
247898_ALDRICH [DBID]
59810_FLUKA [DBID]
NSC 40727 [DBID]
NSC 44695 [DBID]
UNII:SA6A6V432S [DBID]
UNII-SA6A6V432S [DBID]
ZINC01849546 [DBID]
ZINC04284516 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 236.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 108.3±0.0 °C
Index of Refraction: 1.466
Molar Refractivity: 41.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.57
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 35.57
Polar Surface Area: 37 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 33.8±5.0 dyne/cm
Molar Volume: 151.2±5.0 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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.233  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.62 (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 :   7.92E-011  atm-m3/mole
   Group Method:   4.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.341E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -8.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7248
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7795  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2898
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4343
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  28.9 Pa (0.217 mm Hg)
  Log Koa (Koawin est  ): 6.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  1.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-006 
       Mackay model           :  8.29E-006 
       Octanol/air (Koa) model:  0.000146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2125 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.02E-006 (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: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.757E+006  hours   (4.065E+005 days)
    Half-Life from Model Lake : 1.064E+008  hours   (4.435E+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       0.00186         5.33         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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