ChemSpider 2D Image | SEM-Cl | C6H15ClOSi

SEM-Cl

  • Molecular FormulaC6H15ClOSi
  • Average mass166.721 Da
  • Monoisotopic mass166.058075 Da
  • ChemSpider ID2006421

More details:

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

(2-Chloromethoxyethyl)trimethylsilane
[2-(Chlormethoxy)ethyl](trimethyl)silan [German] [ACD/IUPAC Name]
[2-(Chloromethoxy)ethyl](trimethyl)silane [ACD/IUPAC Name]
[2-(Chlorométhoxy)éthyl](triméthyl)silane [French] [ACD/IUPAC Name]
[2-(chloromethoxy)ethyl]trimethylsilane
2-(Trimethylsilyl)ethoxymethyl chloride
278-483-4 [EINECS]
76513-69-4 [RN]
Chloromethyl 2-trimethylsilylethyl ether
MFCD00009919 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

238902_ALDRICH [DBID]
92749_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 182.1±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 46.7±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.47
ACD/KOC (pH 5.5): 1698.47
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.47
ACD/KOC (pH 7.4): 1698.47
Polar Surface Area: 9 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 21.1±3.0 dyne/cm
Molar Volume: 181.1±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  316.2
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -1.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2094
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3682
   Biowin6 (MITI Non-Linear Model):   0.1562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4034
 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):  336 Pa (2.52 mm Hg)
  Log Koa (Koawin est  ): 4.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-009 
       Octanol/air (Koa) model:  2.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-007 
       Mackay model           :  7.14E-007 
       Octanol/air (Koa) model:  1.99E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3585 E-12 cm3/molecule-sec
      Half-Life =     1.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.99
      Log Koc:  1.518 

 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 = 1.378 (BCF = 23.86)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.942  hours
    Half-Life from Model Lake :      129.5  hours   (5.394 days)

 Removal In Wastewater Treatment:
    Total removal:              35.52  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:               32.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7               34.9         1000       
   Water     25.2            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.303           8.1e+003     0          
     Persistence Time: 358 hr

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