ChemSpider 2D Image | Bis(trimethylsilyl) methylphosphonate | C7H21O3ψ2

Bis(trimethylsilyl) methylphosphonate

  • Molecular FormulaC7H21O3ψ2
  • Average mass240.385 Da
  • Monoisotopic mass240.076675 Da
  • ChemSpider ID453182

More details:

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

Bis(trimethylsilyl) methylphosphonate [ACD/IUPAC Name]
Bis(trimethylsilyl)-methylphosphonat [German] [ACD/IUPAC Name]
Méthylphosphonate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Phosphonic acid, methyl-, bis(trimethylsilyl) ester
Phosphonic acid, P-methyl-, bis(trimethylsilyl) ester [ACD/Index Name]
18279-83-9 [RN]
Bis(trimethylsilyl)methylphosphonate
Methylphosphonic acid bis(trimethylsilyl) ester
Methylphosphonic acid, bis(trimethylsilyl) ester
Methylphosphonic acid, bis-TMS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1142 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 18279839; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18279839; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Savelieva, E.; Zenkevich I., Analisi GC/MS di agenti chimici nervini, Laboratorio 2000, 17(6/7), 2003, 24-26.) NIST Spectra nist ri
      1147 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 18279839; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Kuznetsova, T.A.; Radilov, A.S.; Pshenichnaya, G.V., Investigation of Products of Transformation of Phosphororganic Toxic Substances with Gas Chromatography - Mass Spectrometry, Rus. Khim. Zh. (Rus.), 56(6), 2002, 82-91, In original 82-91., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 18279839; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Saveljeva, E.; Zenkevich, I.; Radilov, A., Identification of chemical neutralization and products of organophosphorus chemical warfare agents, 2003.) NIST Spectra nist ri
      1144.4 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 5 min; CAS no: 18279839; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rohrbaugh, D.K., Characterization of equimolar VX-water reaction product by gas chromatography-mass spectrometry, J. Chromatogr. A, 809, 1998, 131-139.) NIST Spectra nist ri
      1154 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 18279839; Active phase: 5 % Phenyl methyl siloxane; Data type: Normal alkane RI; Authors: OPCW, Conference of the States Parties C-I/DEC.64 (22 May 1997), 1997.) NIST Spectra nist ri

    • Retention Index (Linear):

      1154 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 18279839; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 209.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 80.4±22.6 °C
Index of Refraction: 1.408
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.86
ACD/KOC (pH 5.5): 262.90
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.86
ACD/KOC (pH 7.4): 262.90
Polar Surface Area: 45 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 21.0±3.0 dyne/cm
Molar Volume: 252.4±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0997  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  78.67
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7756e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.009E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -1.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6331
   Biowin2 (Non-Linear Model)     :   0.4002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0001
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2791
 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):  12.5 Pa (0.0934 mm Hg)
  Log Koa (Koawin est  ): 4.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-007 
       Octanol/air (Koa) model:  1.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.7E-006 
       Mackay model           :  1.93E-005 
       Octanol/air (Koa) model:  9.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0336 E-12 cm3/molecule-sec
      Half-Life =    10.348 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.73
      Log Koc:  1.804 

 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 = 1.582 (BCF = 38.21)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00044 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.645  hours
    Half-Life from Model Lake :      169.8  hours   (7.074 days)

 Removal In Wastewater Treatment:
    Total removal:              20.66  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.76  percent
    Total to Air:               15.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.7             248          1000       
   Water     15              900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.313           8.1e+003     0          
     Persistence Time: 702 hr

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