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ChemSpider 2D Image | 2,3-Bis[(trimethylsilyl)oxy]propyl bis(trimethylsilyl) phosphate | C15H41O6ψ4

2,3-Bis[(trimethylsilyl)oxy]propyl bis(trimethylsilyl) phosphate

  • Molecular FormulaC15H41O6ψ4
  • Average mass460.798 Da
  • Monoisotopic mass460.171783 Da
  • ChemSpider ID481590

More details:






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

2,3-Bis[(trimethylsilyl)oxy]propyl bis(trimethylsilyl) phosphate [ACD/IUPAC Name]
2,3-Bis[(trimethylsilyl)oxy]propyl-bis(trimethylsilyl)phosphat [German] [ACD/IUPAC Name]
Phosphate de 2,3-bis[(triméthylsilyl)oxy]propyle et de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Phosphoric acid, 2,3-bis(trimethylsiloxy)propyl bis(trimethylsilyl) ester
Phosphoric acid, 2,3-bis[(trimethylsilyl)oxy]propyl bis(trimethylsilyl) ester [ACD/Index Name]
Phosphoric acid, bis(trimethylsilyl) 2,3-bis[(trimethylsilyl)oxy]propyl ester
31038-11-6 [RN]
GLYCEROPHOSPHORIC ACID-TETRA-TMS
PHOSPHORIC ACID BIS(TRIMETHYLSILYL) 2,3-BIS[(TRIMETHYLSILYL)OXY]PROPY L ESTER
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1797 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; End time: 30 min; CAS no: 31038116; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Lech, P.; Zolciak, A.; Rusak, N.; Szczepaniak, L., Gas Chromatographic - nass spectrometric investigation of metabolites from the needles and roots of pine seedlings at early stages of pathogenic fungi Armillaria ostoyae attack, Trees, 22, 2008, 531-542.) NIST Spectra nist ri
    • Retention Index (Linear):

      1744 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 290 C; End time: 8 min; Start time: 1 min; CAS no: 31038116; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Simplified screening for organic acidemia using GC/MS and dried urine filter paper: a study on neonatal mass screening, Early Hum. Dev., 58, 2000, 41-55.) NIST Spectra nist ri
      1780 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 290 C; End time: 8 min; Start time: 1 min; CAS no: 31038116; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Simplified screening for organic acidemia using GC/MS and dried urine filter paper: a study on neonatal mass screening, Early Hum. Dev., 58, 2000, 41-55.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 373.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 179.6±30.7 °C
Index of Refraction: 1.427
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7123.53
ACD/KOC (pH 5.5): 19922.79
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7123.53
ACD/KOC (pH 7.4): 19922.79
Polar Surface Area: 73 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 475.4±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  0.01225
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3519e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -3.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5282
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1808  (months      )
   Biowin4 (Primary Survey Model) :   3.1829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6057
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2327
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 9.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.000596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.0455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2575 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.593E+004
      Log Koc:  4.880 

 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 = 3.043 (BCF = 1105)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      170.2  hours   (7.092 days)
    Half-Life from Model Lake :       2037  hours   (84.87 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0658          5.11         1000       
   Water     3.49            1.44e+003    1000       
   Soil      39.5            2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 3.52e+003 hr




                    

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