o,o’-bis(trimethylsilyl)uracil C10H20N2O2Si2 structure

C10H20N2O2Si2 structure
Molecular Formula C10H20N2O2Si2
Average mass 256.449 Da
Density 1.0±0.1 g/cm3
Boiling Point 264.8±32.0 °C at 760 mmHg
Flash Point 114.0±25.1 °C
Molar Refractivity 71.8±0.3 cm3
Polarizability 28.4±0.5 10-24cm3
Surface Tension 25.3±3.0 dyne/cm
Molar Volume 261.4±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-23140]
    • Safety:

      20/21/22 Novochemy
      [NC-23140]
      20/21/36/37/39 Novochemy
      [NC-23140]
      GHS07; GHS09 Novochemy
      [NC-23140]
      H304; H332; H403 Novochemy
      [NC-23140]
      IRRITANT Matrix Scientific 092118
      P332+P313; P305+P351+P338 Novochemy
      [NC-23140]
      R22 Novochemy
      [NC-23140]
      Warning Novochemy
      [NC-23140]
  • Gas Chromatography
    • Retention Index (Kovats):

      1264 (estimated with error: 89) NIST Spectra mainlib_149707, replib_281730, replib_63675
      1324 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 10457144; Active phase: OV-1; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Yamaji, A.; Kimura, S.; Kawasaki, H.; Yuki, H., Gas chromatographic analysis of pyrimidine and purine bases by retention indices, Yakugaku Zasshi, 98(1), 1978, 1536-1541.) NIST Spectra nist ri
      1326 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 10457144; Active phase: OV-1; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Yamaji, A.; Kimura, S.; Kawasaki, H.; Yuki, H., Gas chromatographic analysis of pyrimidine and purine bases by retention indices, Yakugaku Zasshi, 98(1), 1978, 1536-1541.) NIST Spectra nist ri
      1329 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 10457144; Active phase: OV-1; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Yamaji, A.; Kimura, S.; Kawasaki, H.; Yuki, H., Gas chromatographic analysis of pyrimidine and purine bases by retention indices, Yakugaku Zasshi, 98(1), 1978, 1536-1541.) NIST Spectra nist ri
      1325.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 10457144; Active phase: OV-101; Carrier gas: Ar; Substrate: AW-DMCS Chromosorb W HP; Data type: Kovats RI; Authors: Miller, V.; Pacakova, V.; Smolkova, E., Gas-liquid chromatographic analysis of trimethylsilyl derivatives of pyrimidine and purine bases and nucleosides, J. Chromatogr., 119, 1976, 355-367.) NIST Spectra nist ri
      1333 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 10457144; Active phase: SE-30; Data type: Kovats RI; Authors: Pacakova, V.; Miller, V.; Cernohorsky, I.J., Gas-Liquid Chromatography of Some Pyrimidine Derivatives, Anal. Biochemistry, 42, 1971, 549-554.) NIST Spectra nist ri
      1341 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 10457144; Active phase: OV-101; Data type: Kovats RI; Authors: Pacakova, V.; Miller, V.; Cernohorsky, I.J., Gas-Liquid Chromatography of Some Pyrimidine Derivatives, Anal. Biochemistry, 42, 1971, 549-554.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1340.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75 0C (1.5 min) ^ 10 0C/min -; 240 0C ^ 30 0C/min -; 300 0C (5 min); CAS no: 10457144; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ng, L.-K.; Hupe, M.; Vanier, M.; Moccia, D., Characterization of cigar tobaccos by gas chromatographic/mass spectrometric analysis of nonvolatile organic acids: application to the authentication of Cuban cigars, J. Agric. Food Chem., 49, 2001, 1132-1138.) NIST Spectra nist ri
    • Retention Index (Linear):

      1326 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 325 C; CAS no: 10457144; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Linear RI; Authors: Butts, W.C., Two-Column Gas Chromatography of Trimethylsilyl Derivatives of Biochemically Significant Compounds, Anal. Biochemistry, 46, 1972, 187-199.) NIST Spectra nist ri
      1330 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 10457144; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W; Data type: Linear RI; Authors: Butts, W.C., Gas chromatographic separation of trimethylsilyl (TMS)-nucleosides: TMS-methoxime derivatives of cytidine and deoxycytidine, J. Chromatogr. Sci., 8, 1970, 474-476.) NIST Spectra nist ri
      1346 (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: 300 C; End time: 15 min; Start time: 1 min; CAS no: 10457144; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias, J. Chromatogr. B, 746, 2000, 63-73., 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: 10457144; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 264.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 114.0±25.1 °C
Index of Refraction: 1.461
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.35
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.55
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.55
Polar Surface Area: 44 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 261.4±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) = 3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 275.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 73.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00252 (Modified Grain method)
 Subcooled liquid VP: 0.00725 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): 16.59
 log Kow used: 3.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.60E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.126E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.65 (KowWin est)
 Log Kaw used: -3.832 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.482
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6255
 Biowin2 (Non-Linear Model) : 0.3468
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6324 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4777 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0319
 Biowin6 (MITI Non-Linear Model): 0.0108
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1678
 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): 0.967 Pa (0.00725 mm Hg)
 Log Koa (Koawin est ): 7.482
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.1E-006 
 Octanol/air (Koa) model: 7.45E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000112 
 Mackay model : 0.000248 
 Octanol/air (Koa) model: 0.000595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.8725 E-12 cm3/molecule-sec
 Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.445 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00018 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2909
 Log Koc: 3.464 

 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 = 2.111 (BCF = 129.2)
 log Kow used: 3.65 (estimated)

 Volatilization from Water:
 Henry LC: 3.6E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 262.1 hours (10.92 days)
 Half-Life from Model Lake : 2993 hours (124.7 days)

 Removal In Wastewater Treatment:
 Total removal: 17.07 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 16.69 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.359 8.89 1000 
 Water 17.6 900 1000 
 Soil 80.3 1.8e+003 1000 
 Sediment 1.81 8.1e+003 0 
 Persistence Time: 1.07e+003 hr




 

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