ChemSpider 2D Image | MFCD00047357 | C10H21N3OSi2

MFCD00047357

  • Molecular FormulaC10H21N3OSi2
  • Average mass255.464 Da
  • Monoisotopic mass255.122314 Da
  • ChemSpider ID78857

More details:






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

241-945-0 [EINECS]
4-Pyrimidinamine, N-(trimethylsilyl)-2-[(trimethylsilyl)oxy]- [ACD/Index Name]
MFCD00047357
N-(Trimethylsilyl)-2-[(trimethylsilyl)oxy]-4-pyrimidinamin [German] [ACD/IUPAC Name]
N-(Trimethylsilyl)-2-[(trimethylsilyl)oxy]-4-pyrimidinamine [ACD/IUPAC Name]
N-(Triméthylsilyl)-2-[(triméthylsilyl)oxy]-4-pyrimidinamine [French] [ACD/IUPAC Name]
N-(Trimethylsilyl)-2-[(trimethylsilyl)oxy]pyrimidin-4-amine
1,1,1-TRIMETHYL-N-{2-[(TRIMETHYLSILYL)OXY]PYRIMIDIN-4-YL}SILANAMINE
18037-10-0 [RN]
2,4-Bis(trimethylsilyl)cytosine
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1386 (estimated with error: 89) NIST Spectra mainlib_332817, replib_149583, replib_22981
      1504 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 18037100; 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
      1502 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 18037100; 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
      1505 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 18037100; 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
      1509.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 18037100; 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
      1500 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 18037100; 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
      1546 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 18037100; 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
    • Retention Index (Linear):

      1512 (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: 18037100; 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
      1518 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 18037100; 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
      1518.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 18037100; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 300.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 135.5±25.7 °C
Index of Refraction: 1.493
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 163.87
ACD/KOC (pH 5.5): 1246.35
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.06
ACD/KOC (pH 7.4): 1597.72
Polar Surface Area: 47 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 256.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000927  (Modified Grain method)
    Subcooled liquid VP: 0.00365 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):  85.98
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  978.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.624E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -6.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6259
   Biowin2 (Non-Linear Model)     :   0.3500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0290
   Biowin6 (MITI Non-Linear Model):   0.0111
 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):  0.487 Pa (0.00365 mm Hg)
  Log Koa (Koawin est  ): 9.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-006 
       Octanol/air (Koa) model:  0.00069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000223 
       Mackay model           :  0.000493 
       Octanol/air (Koa) model:  0.0523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3918 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  486.1
      Log Koc:  2.687 

 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 = 1.472 (BCF = 29.66)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.627E+005  hours   (6781 days)
    Half-Life from Model Lake : 1.776E+006  hours   (7.398E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0367          4.55         1000       
   Water     14.9            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.229           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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