ChemSpider 2D Image | Methyl trimethylsilyl terephthalate | C12H16O4Si

Methyl trimethylsilyl terephthalate

  • Molecular FormulaC12H16O4Si
  • Average mass252.339 Da
  • Monoisotopic mass252.081787 Da
  • ChemSpider ID536222

More details:

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

1,4-Benzenedicarboxylic acid, methyl trimethylsilyl ester [ACD/Index Name]
1-Methyl 4-(trimethylsilyl) terephthalate
Methyl trimethylsilyl terephthalate [ACD/IUPAC Name]
Methyl-trimethylsilyl-terephthalat [German] [ACD/IUPAC Name]
Téréphtalate de méthyle et de triméthylsilyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 289.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 106.9±20.7 °C
Index of Refraction: 1.491
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 184.93
ACD/KOC (pH 5.5): 1459.91
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.93
ACD/KOC (pH 7.4): 1459.91
Polar Surface Area: 53 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 234.0±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) =  3.44

 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):  26.6
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2207.6 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 :   4.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.378E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -3.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.205
      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  ): 7.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-006 
       Octanol/air (Koa) model:  3.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  0.000315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0595 E-12 cm3/molecule-sec
      Half-Life =    10.095 Days (12-hr day; 1.5E6 OH/cm3)
   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    :  190
      Log Koc:  2.279 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.947 (BCF = 88.56)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      223.1  hours   (9.294 days)
    Half-Life from Model Lake :       2567  hours   (106.9 days)

 Removal In Wastewater Treatment:
    Total removal:              11.93  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.55  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.81            242          1000       
   Water     23.4            360          1000       
   Soil      70.9            720          1000       
   Sediment  0.918           3.24e+003    0          
     Persistence Time: 503 hr

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