ChemSpider 2D Image | 2-[(Trimethylsilyl)methyl]benzoic acid | C11H16O2Si

2-[(Trimethylsilyl)methyl]benzoic acid

  • Molecular FormulaC11H16O2Si
  • Average mass208.329 Da
  • Monoisotopic mass208.091949 Da
  • ChemSpider ID313773

More details:

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

2-[(Trimethylsilyl)methyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(Trimethylsilyl)methyl]benzoic acid [ACD/IUPAC Name]
Acide 2-[(triméthylsilyl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(trimethylsilyl)methyl]- [ACD/Index Name]
2-((trimethylsilyl)methyl)benzoic acid
2-((trimethylsilyl)methyl)benzoic acid (en)
71435-93-3 [RN]
MFCD01194290

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

NSC601808 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 285.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 126.7±20.4 °C
    Index of Refraction: 1.508
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 59.25
    ACD/KOC (pH 5.5): 273.50
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 1.64
    ACD/KOC (pH 7.4): 7.55
    Polar Surface Area: 37 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 32.2±3.0 dyne/cm
    Molar Volume: 203.5±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000216  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  16.28
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.637E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -4.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8252
   Biowin2 (Non-Linear Model)     :   0.9222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8266  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4477
   Biowin6 (MITI Non-Linear Model):   0.3476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4739
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 8.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7902 E-12 cm3/molecule-sec
      Half-Life =     2.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.4
      Log Koc:  2.275 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2355  hours   (98.14 days)
    Half-Life from Model Lake : 2.582E+004  hours   (1076 days)

 Removal In Wastewater Treatment:
    Total removal:              28.72  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            67.7         1000       
   Water     20.6            360          1000       
   Soil      74.8            720          1000       
   Sediment  2.46            3.24e+003    0          
     Persistence Time: 571 hr

    Click to predict properties on the Chemicalize site


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