ChemSpider 2D Image | 2071361 | C5H12OSi

2071361

  • Molecular FormulaC5H12OSi
  • Average mass116.234 Da
  • Monoisotopic mass116.065742 Da
  • ChemSpider ID553676

More details:






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

1-(Trimethylsilyl)ethanon [German] [ACD/IUPAC Name]
1-(Trimethylsilyl)ethanone [ACD/IUPAC Name]
1-(Triméthylsilyl)éthanone [French] [ACD/IUPAC Name]
13411-48-8 [RN]
2071361
acetyl(trimethyl)silane
Acetyltrimethylsilane
Ethanone, 1-(trimethylsilyl)- [ACD/Index Name]
MFCD00134244
silane, acetyltrimethyl-
More...

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

362824_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 115.1±8.0 °C at 760 mmHg
Vapour Pressure: 19.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 8.9±0.0 °C
Index of Refraction: 1.388
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.20
ACD/KOC (pH 5.5): 498.38
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.20
ACD/KOC (pH 7.4): 498.38
Polar Surface Area: 17 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 17.7±3.0 dyne/cm
Molar Volume: 143.9±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  47.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.058e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  502.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.852E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3680
   Biowin6 (MITI Non-Linear Model):   0.3203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5178
 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):  6.04E+003 Pa (45.3 mm Hg)
  Log Koa (Koawin est  ): 3.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-010 
       Octanol/air (Koa) model:  4.8E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-008 
       Mackay model           :  3.97E-008 
       Octanol/air (Koa) model:  3.84E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5508 E-12 cm3/molecule-sec
      Half-Life =    19.419 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.741
      Log Koc:  0.989 

 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 = 0.193 (BCF = 1.56)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.588  hours
    Half-Life from Model Lake :      140.5  hours   (5.852 days)

 Removal In Wastewater Treatment:
    Total removal:               9.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                8.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.6            466          1000       
   Water     39.7            360          1000       
   Soil      39.6            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 256 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  47.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.058e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  502.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.852E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3680
   Biowin6 (MITI Non-Linear Model):   0.3203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5178
 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):  6.04E+003 Pa (45.3 mm Hg)
  Log Koa (Koawin est  ): 3.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-010 
       Octanol/air (Koa) model:  4.8E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-008 
       Mackay model           :  3.97E-008 
       Octanol/air (Koa) model:  3.84E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5508 E-12 cm3/molecule-sec
      Half-Life =    19.419 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.741
      Log Koc:  0.989 

 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 = 0.193 (BCF = 1.56)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.588  hours
    Half-Life from Model Lake :      140.5  hours   (5.852 days)

 Removal In Wastewater Treatment:
    Total removal:               9.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                8.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.6            466          1000       
   Water     39.7            360          1000       
   Soil      39.6            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 256 hr




                    

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