ChemSpider 2D Image | Trimethylsilyl trichloroacetate | C5H9Cl3O2Si

Trimethylsilyl trichloroacetate

  • Molecular FormulaC5H9Cl3O2Si
  • Average mass235.568 Da
  • Monoisotopic mass233.943741 Da
  • ChemSpider ID104990

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

246-980-5 [EINECS]
25436-07-1 [RN]
Acetic acid, 2,2,2-trichloro-, trimethylsilyl ester [ACD/Index Name]
Trichloroacétate de triméthylsilyle [French] [ACD/IUPAC Name]
Trimethylsilyl trichloroacetate [ACD/IUPAC Name]
Trimethylsilyl-trichloracetat [German] [ACD/IUPAC Name]
25967-06-0 [RN]
ACETIC ACID,2,2,2-TRICHLORO-, TRIMETHYLSILYL ESTER
MFCD00013667
trimethylsilyl 2,2,2-trichloroacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

235059_ALDRICH [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 184.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 42.1±3.0 kJ/mol
    Flash Point: 38.3±0.0 °C
    Index of Refraction: 1.457
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.28
    ACD/KOC (pH 5.5): 1252.45
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.28
    ACD/KOC (pH 7.4): 1252.45
    Polar Surface Area: 26 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 28.3±3.0 dyne/cm
    Molar Volume: 184.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.736  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  28.93
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2089.5 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 :   1.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.886E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -2.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1173
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9469  (months      )
   Biowin4 (Primary Survey Model) :   3.0526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0834
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2192
 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):  89.2 Pa (0.669 mm Hg)
  Log Koa (Koawin est  ): 5.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-008 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.69E-006 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4488 E-12 cm3/molecule-sec
      Half-Life =    23.832 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.6
      Log Koc:  1.884 

 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 = 1.998 (BCF = 99.44)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.807  hours
    Half-Life from Model Lake :      213.9  hours   (8.911 days)

 Removal In Wastewater Treatment:
    Total removal:              18.51  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    12.45  percent
    Total to Air:                5.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.96            572          1000       
   Water     10.2            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.879           1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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