ChemSpider 2D Image | 1,4:3,6-Dianhydro-2,5-bis-O-(trimethylsilyl)-D-glycero-hexitol | C12H26O4Si2

1,4:3,6-Dianhydro-2,5-bis-O-(trimethylsilyl)-D-glycero-hexitol

  • Molecular FormulaC12H26O4Si2
  • Average mass290.503 Da
  • Monoisotopic mass290.136963 Da
  • ChemSpider ID4936637
  • defined stereocentres - 1 of 4 defined stereocentres


More details:






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

1,4:3,6-Dianhydro-2,5-bis-O-(trimethylsilyl)-D-glycero-hexitol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-bis-O-(trimethylsilyl)-D-glycero-hexitol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-bis-O-(triméthylsilyl)-D-glycéro-hexitol [French] [ACD/IUPAC Name]
D-glycero-Hexitol, 1,4:3,6-dianhydro-2,5-bis-O-(trimethylsilyl)- [ACD/Index Name]
1,4:3,6-Dianhydroglucitol, TMS

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

Density: 1.0±0.1 g/cm3
Boiling Point: 284.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 103.8±27.7 °C
Index of Refraction: 1.454
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.43
ACD/KOC (pH 5.5): 797.26
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.43
ACD/KOC (pH 7.4): 797.26
Polar Surface Area: 37 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 25.2±5.0 dyne/cm
Molar Volume: 287.9±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00276  (Modified Grain method)
    Subcooled liquid VP: 0.00566 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):  312.1
       log Kow used: 1.93 (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:
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -5.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0855
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0575
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2381
 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):  0.755 Pa (0.00566 mm Hg)
  Log Koa (Koawin est  ): 7.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-006 
       Octanol/air (Koa) model:  1.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000144 
       Mackay model           :  0.000318 
       Octanol/air (Koa) model:  0.00146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4510 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.3
      Log Koc:  2.432 

 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 = 0.788 (BCF = 6.134)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.577E+004  hours   (1490 days)
    Half-Life from Model Lake : 3.904E+005  hours   (1.626E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.147           5.41         1000       
   Water     28              900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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