ChemSpider 2D Image | BSU | C7H20N2OSi2

BSU

  • Molecular FormulaC7H20N2OSi2
  • Average mass204.417 Da
  • Monoisotopic mass204.111420 Da
  • ChemSpider ID78992

More details:

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

1,3-Bis(trimethylsilyl)harnstoff [German] [ACD/IUPAC Name]
1,3-Bis(trimethylsilyl)urea [ACD/IUPAC Name]
1,3-Bis(triméthylsilyl)urée [French] [ACD/IUPAC Name]
18297-63-7 [RN]
242-177-9 [EINECS]
BSU
MFCD00008260 [MDL number]
N,N'-Bis(trimethylsilyl)urea
Urea, N,N'-bis(trimethylsilyl)- [ACD/Index Name]
"1,3-BIS(TRIMETHYLSILYL)UREA"
More...

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

15248_FLUKA [DBID]
226106_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar L01301
      36/37/38 Alfa Aesar L01301
      H315-H319-H335 Alfa Aesar L01301
      IRRITANT Alfa Aesar L01301
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L01301
      Warning Alfa Aesar L01301
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L01301
  • Gas Chromatography

    • Retention Index (Kovats):

      1136 (estimated with error: 89) NIST Spectra mainlib_149254, replib_78870, replib_287789

    • Retention Index (Normal Alkane):

      1237 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18297637; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Hydroxy Compounds for GC Analysis, Marcel Dekker, Inc., New York - Basel, 2001, 237.) NIST Spectra nist ri
      1210.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.1 m; Column type: Packed; Heat rate: 6 K/min; Start T: 120 C; End T: 265 C; CAS no: 18297637; Active phase: OV-1; Data type: Normal alkane RI; Authors: Albro, P.W.; Fishbein, L., Determination of Metabolites of Tyrosine and of Tryptophan and Related Compounds by Gas-Liquid Chromatography, J. Chromatogr., 55, 1971, 297-302.) NIST Spectra nist ri
      1237.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 6 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 325 C; CAS no: 18297637; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Schultz, G.A.; Chamberlin, B.A.; Sweeley, C.C.; Watson, J.T.; Allison, J., Complex mixture analysis based on gas chromatography-mass spectrometry with time array detection using a beam deflection time-of-flight mass spectrometer, J. Chromatogr., 590, 1992, 329-339.) NIST Spectra nist ri

    • Retention Index (Linear):

      1243 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 18297637; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.) NIST Spectra nist ri
      1230 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18297637; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Tsai, M.Y.; Oliphant, C.; Josephson, M.W., Identification of Metabolites Diagnostic for Organic Acidurias by Simultaneous Dual-Column Capillary Gas Chromatography, J. Chromatogr., 341, 1985, 1-10.) NIST Spectra nist ri
      1225 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 28 K/min; Start T: 70 C; End T: 290 C; Start time: .5 min; CAS no: 18297637; Active phase: OV-1; Carrier gas: N2; Substrate: 100-120 mesh; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G.; West-Dull, A.; Lynn, T.B., Gas-chromatographic method of analysis for urinary organic acids. I. Retention indices of 155 metabolically important compounds, Clin. Chem., 26(13), 1980, 1839-1846., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 18297637; Active phase: OV-101; Data type: Linear RI; Authors: Tanaka, K.; Hine, D.G., Compilation of Gas Chromatographic Retention Indices of 163 Metabolically Important Organic Acids, and Their Use in Detection of Patients with Organic Acidurias, J. Chromatogr., 239, 1982, 301-322.) NIST Spectra nist ri
      1237 (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: 4 K/min; Start T: 100 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 18297637; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kimura, M.; Yamamoto, T.; Yamaguchi, S., Automated metabolic profiling and interpretation of GC/MS data for organic acidemia screening: a personal computer-based system, Tohoku J. Exp. Med., 188, 1999, 317-334.) NIST Spectra nist ri
      1249 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 290 C; End time: 15 min; Start time: 5 min; CAS no: 18297637; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Antoshechkin, A.G.; Golovkin, A.B.; Maximova, L.A.; Bakharev, V.A., Screening of amniotic fluid metabolites by gas chromatography-mass spectrometry, J. Chromatogr., 489, 1989, 353-358., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; CAS no: 18297637; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Tuchman, M.; Bowers, L.D.; Fregien, K.D.; Crippin, P.J.; Krivit, W., Capillary Gas Chromatographic Separation of Urinary Organic Acids. Retention Indices of 101 Urinary Acids on a 5% Phenylmethyl Silicone Capillary Column, J. Chromatogr. Sci., 22, 1984, 198-202., 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: 5 K/min; Start T: 70 C; End T: 270 C; CAS no: 18297637; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Lefevere, M.F.; Verhaeghe, B.J.; Declerck, D.H.; Van Bocxlaer, J.F.; De Leenheer, A.P.; De Sagher, R.M., Metabolic Profiling of Urinary Organic Acids by Single and Multicolumn Capillary Gas Chromatography, J. Chromatogr. Sci., 27, 1989, 23-29.) 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.427
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.43
ACD/KOC (pH 5.5): 2183.04
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 324.43
ACD/KOC (pH 7.4): 2183.04
Polar Surface Area: 41 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 20.5±3.0 dyne/cm
Molar Volume: 230.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00781  (Modified Grain method)
    Subcooled liquid VP: 0.0168 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):  586.3
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.583E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -6.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.5265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1065
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  2.24 Pa (0.0168 mm Hg)
  Log Koa (Koawin est  ): 8.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-006 
       Octanol/air (Koa) model:  9.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-005 
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.00767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8976 E-12 cm3/molecule-sec
      Half-Life =     3.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.2
      Log Koc:  2.414 

 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 = 0.968 (BCF = 9.294)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.109E+004  hours   (3795 days)
    Half-Life from Model Lake : 9.938E+005  hours   (4.141E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.0802          88.6         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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