ChemSpider 2D Image | Ethyl (diphenylmethylsilyl)acetate | C17H20O2Si

Ethyl (diphenylmethylsilyl)acetate

  • Molecular FormulaC17H20O2Si
  • Average mass284.425 Da
  • Monoisotopic mass284.123260 Da
  • ChemSpider ID235583

More details:

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

[Méthyl(diphényl)silyl]acétate d'éthyle [French] [ACD/IUPAC Name]
13950-57-7 [RN]
Acetic acid, 2-(methyldiphenylsilyl)-, ethyl ester [ACD/Index Name]
Ethyl (diphenylmethylsilyl)acetate
Ethyl [methyl(diphenyl)silyl]acetate [ACD/IUPAC Name]
Ethyl-[methyl(diphenyl)silyl]acetat [German] [ACD/IUPAC Name]
Acetic acid,2-(methyldiphenylsilyl)-, ethyl ester
ETHYL (METHYLDIPHENYLSILYL)ACETATE

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

NSC108055 [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: 352.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 142.8±17.2 °C
Index of Refraction: 1.541
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3868.60
ACD/KOC (pH 5.5): 12869.59
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3868.60
ACD/KOC (pH 7.4): 12869.59
Polar Surface Area: 26 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 35.9±5.0 dyne/cm
Molar Volume: 271.1±5.0 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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  0.2681
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.527E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -3.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0425
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3915
   Biowin6 (MITI Non-Linear Model):   0.2423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 9.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.000822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0617 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0295 E-12 cm3/molecule-sec
      Half-Life =     1.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.841E+004
      Log Koc:  4.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.584 (BCF = 3835)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      374.3  hours   (15.6 days)
    Half-Life from Model Lake :       4225  hours   (176 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       1.53            42.6         1000       
   Water     11.5            360          1000       
   Soil      46.1            720          1000       
   Sediment  40.9            3.24e+003    0          
     Persistence Time: 783 hr

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