ChemSpider 2D Image | Erythritol, 1,2,3,4-tetrakis-O-(trimethylsilyl)- | C16H42O4Si4

Erythritol, 1,2,3,4-tetrakis-O-(trimethylsilyl)-

  • Molecular FormulaC16H42O4Si4
  • Average mass410.844 Da
  • Monoisotopic mass410.216003 Da
  • ChemSpider ID4937458
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,6S)-2,2,9,9-Tetramethyl-5,6-bis[(trimethylsilyl)oxy]-3,8-dioxa-2,9-disiladecan [German] [ACD/IUPAC Name]
(5R,6S)-2,2,9,9-Tetramethyl-5,6-bis[(trimethylsilyl)oxy]-3,8-dioxa-2,9-disiladecane [ACD/IUPAC Name]
(5R,6S)-2,2,9,9-Tétraméthyl-5,6-bis[(triméthylsilyl)oxy]-3,8-dioxa-2,9-disiladécane [French] [ACD/IUPAC Name]
3,8-Dioxa-2,9-disiladecane, 2,2,9,9-tetramethyl-5,6-bis[(trimethylsilyl)oxy]-, (5R,6S)- [ACD/Index Name]
Erythritol, 1,2,3,4-tetrakis-O-(trimethylsilyl)-
Butane, 1,2,3,4-tetrakis[(trimethylsilyl)oxy]-

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1512.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 18547290; Active phase: OV-101; Data type: Kovats RI; Authors: Adam, S., Separation of mono- and di-saccharide derivatives by high-resolution gas chromatography, Z. Lebensm. Unters. Forsch., 173, 1981, 109-112.) NIST Spectra nist ri
    • Retention Index (Linear):

      1478 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 18547290; Active phase: Polydimethyl siloxane with 5 % phenyl groups; Data type: Linear RI; Authors: Kempa, S.; Hummel, J.; Schwemmer, T.; Pietzke, M.; Strehmel, N.; Wienkoop, S.; Kopka, J.; Weckwerth, W., An automated GCxGC-TOF-MS protocol for batch-wise extraction and alinmebt of mass isotopomer matrixes from differential 13C-labeling experiments: a case study for photoautotrophic-mixotrophic grown Chlamydomonas reinhardtii cells, J. Basic Microbiol., 49, 2009, 82-91.) NIST Spectra nist ri
      1507.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 70 C; End T: 320 C; End time: 2 min; Start time: 2 min; CAS no: 18547290; Active phase: DB-5MS; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Jonsson, P.; Johansson, A.I.; Gullberg, J.; Trygg, J.; Jiye, A.; Grung, B.; Marklund, S.; Sjostrom, M.; Antti, H.; Moritz, T., High-throughput data analysis for detecting and identifying differences between samples in GC/MS-based metabolomic analyses, Anal. Chem., 77, 2005, 5635-5642.) NIST Spectra nist ri
      1535 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Description: 115 0C ^ 3 0C/min -> 180 0C ^ 4 0C/min -> 250 0C; CAS no: 18547290; Active phase: HP-5; Carrier gas: H2; Data type: Linear RI; Authors: Madaj, J.; Wisniewski, A.; Skorupowa, E.; Sokolowski, J., Capillary gas chromatographic separations of a multicomponent mixture of polyalcohol compounds, J. Chromatogr. A, 655, 1993, 267-273.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 322.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 137.6±28.3 °C
Index of Refraction: 1.424
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 77345.38
ACD/KOC (pH 5.5): 109830.11
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 77345.38
ACD/KOC (pH 7.4): 109830.11
Polar Surface Area: 37 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 20.2±3.0 dyne/cm
Molar Volume: 461.8±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00341  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01343
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94396 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -1.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5519
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5077
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3985
 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):  0.455 Pa (0.00341 mm Hg)
  Log Koa (Koawin est  ): 7.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-006 
       Octanol/air (Koa) model:  2.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  0.00189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6181 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.39E+006
      Log Koc:  6.143 

 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 = 4.070 (BCF = 1.176e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000402 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.02  hours
    Half-Life from Model Lake :      224.7  hours   (9.364 days)

 Removal In Wastewater Treatment:
    Total removal:              92.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.88  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           4.97         1000       
   Water     3.16            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  59.7            8.1e+003     0          
     Persistence Time: 2.34e+003 hr


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