ChemSpider 2D Image | Trimethylsilyl 2-[(trimethylsilyl)amino]-3-[(trimethylsilyl)oxy]benzoate | C16H31NO3Si3

Trimethylsilyl 2-[(trimethylsilyl)amino]-3-[(trimethylsilyl)oxy]benzoate

  • Molecular FormulaC16H31NO3Si3
  • Average mass369.679 Da
  • Monoisotopic mass369.161163 Da
  • ChemSpider ID455096

More details:






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

2-[(Triméthylsilyl)amino]-3-[(triméthylsilyl)oxy]benzoate de triméthylsilyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(trimethylsilyl)amino]-3-[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 2-[(trimethylsilyl)amino]-3-[(trimethylsilyl)oxy]benzoate [ACD/IUPAC Name]
Trimethylsilyl-2-[(trimethylsilyl)amino]-3-[(trimethylsilyl)oxy]benzoat [German] [ACD/IUPAC Name]
3-Hydroxyanthranilic acid, N,O-bis(trimethylsilyl)-, trimethylsilyl ester
3-Hydroxyanthranillic acid (tms)
3-Hydroxyanthranillic acid, (3TMS)
Anthranilic acid, 3-hydroxy, N,O,O-(tris-TMS)-
Benzoic acid, 2-amino-3-hydroxy, N,O,O-(tri-TMS)-
Benzoic acid, 2-amino-3-hydroxy, TMS
  • Gas Chromatography
    • Retention Index (Kovats):

      1888 (estimated with error: 89) NIST Spectra mainlib_332864, replib_24203
    • Retention Index (Linear):

      1886 (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: 56272787; 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
      1856.4 (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: 56272787; 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: 355.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 168.8±27.9 °C
Index of Refraction: 1.486
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 242.57
ACD/KOC (pH 5.5): 1724.04
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.24
ACD/KOC (pH 7.4): 1899.44
Polar Surface Area: 48 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 377.0±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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000135 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):  0.000954
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15263 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -4.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5715
   Biowin2 (Non-Linear Model)     :   0.0961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3593
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1664
 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):  0.018 Pa (0.000135 mm Hg)
  Log Koa (Koawin est  ): 12.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00598 
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9836 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.145E+004
      Log Koc:  4.059 

 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 = 3.663 (BCF = 4603)
       log Kow used: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      881.4  hours   (36.73 days)
    Half-Life from Model Lake :       9777  hours   (407.4 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0998          7.34         1000       
   Water     1.93            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.12e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement