ChemSpider 2D Image | Trimethylsilyl acetylsalicylate | C12H16O4Si

Trimethylsilyl acetylsalicylate

  • Molecular FormulaC12H16O4Si
  • Average mass252.339 Da
  • Monoisotopic mass252.081787 Da
  • ChemSpider ID461816

More details:






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

2-Acétoxybenzoate de triméthylsilyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetyloxy)-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 2-acetoxybenzoate [ACD/IUPAC Name]
Trimethylsilyl acetylsalicylate
Trimethylsilyl-2-acetoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-acetoxy, TMS
BENZOIC ACID,2-(ACETYLOXY)-, TRIMETHYLSILYL ESTER
Salicylic acid, trimethylsilyl ester, acetate
Trimethylsilyl 2-(acetyloxy)benzoate
Trimethylsilyl ester of acetylsalicylic acid
  • Gas Chromatography
    • Retention Index (Kovats):

      1549 (estimated with error: 89) NIST Spectra mainlib_331786, replib_12278
    • Retention Index (Linear):

      1872 (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: 25436286; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 286.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 105.6±20.7 °C
Index of Refraction: 1.488
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.76
ACD/KOC (pH 5.5): 545.62
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.76
ACD/KOC (pH 7.4): 545.62
Polar Surface Area: 53 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 233.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00511  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.51
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1656.1 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 :   7.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.991E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -3.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8016
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7817  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3397
   Biowin6 (MITI Non-Linear Model):   0.1474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3079
 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):  0.681 Pa (0.00511 mm Hg)
  Log Koa (Koawin est  ): 6.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-006 
       Octanol/air (Koa) model:  1.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  9.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3241 E-12 cm3/molecule-sec
      Half-Life =     4.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.3
      Log Koc:  2.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.764 (BCF = 58.04)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      120.2  hours   (5.01 days)
    Half-Life from Model Lake :       1445  hours   (60.21 days)

 Removal In Wastewater Treatment:
    Total removal:               8.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.64  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.15            110          1000       
   Water     23.9            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.586           3.24e+003    0          
     Persistence Time: 485 hr




                    

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