ChemSpider 2D Image | Tris[tert-butyl(dimethyl)silyl] phosphate | C18H45O4ψ3

Tris[tert-butyl(dimethyl)silyl] phosphate

  • Molecular FormulaC18H45O4ψ3
  • Average mass440.778 Da
  • Monoisotopic mass440.236328 Da
  • ChemSpider ID480399

More details:

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

Phosphate de tris[diméthyl(2-méthyl-2-propanyl)silyle] [French] [ACD/IUPAC Name]
Phosphoric acid, tris(tert-butyldimethylsilyl) ester
Tris[dimethyl(2-methyl-2-propanyl)silyl] phosphate [ACD/IUPAC Name]
Tris[dimethyl(2-methyl-2-propanyl)silyl]phosphat [German] [ACD/IUPAC Name]
Tris[tert-butyl(dimethyl)silyl] phosphate

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

  • Gas Chromatography

    • Retention Index (Linear):

      1938 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 85197280; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Yufang, Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 384.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 186.4±23.2 °C
Index of Refraction: 1.432
Molar Refractivity: 123.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48199.55
ACD/KOC (pH 5.5): 78289.66
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48199.55
ACD/KOC (pH 7.4): 78289.66
Polar Surface Area: 55 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 476.2±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) =  8.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  5.112e-005
       log Kow used: 8.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.455 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.164E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.81  (KowWin est)
  Log Kaw used:  -0.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0141
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5887  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3902
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3602
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 8.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.000184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4031 E-12 cm3/molecule-sec
      Half-Life =     4.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.08E+004
      Log Koc:  4.706 

 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 = 1.552 (BCF = 35.64)
       log Kow used: 8.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0211 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.201  hours
    Half-Life from Model Lake :      200.1  hours   (8.335 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.187           107          1000       
   Water     0.749           4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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