ChemSpider 2D Image | (2-Chlorophenoxy)trimethylsilane | C9H13ClOSi

(2-Chlorophenoxy)trimethylsilane

  • Molecular FormulaC9H13ClOSi
  • Average mass200.737 Da
  • Monoisotopic mass200.042419 Da
  • ChemSpider ID453131

More details:

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

(2-Chlorophenoxy)(trimethyl)silane [ACD/IUPAC Name]
(2-Chlorophénoxy)(triméthyl)silane [French] [ACD/IUPAC Name]
(2-Chlorophenoxy)trimethylsilane
(2-Chlorphenoxy)(trimethyl)silan [German] [ACD/IUPAC Name]
17881-65-1 [RN]
1-Chloro-2-trimethylsilyloxybenzene
Benzene, 1-chloro-2-[(trimethylsilyl)oxy]- [ACD/Index Name]
MFCD00799505 [MDL number]
Silane, (2-chlorophenoxy)trimethyl-
(2-CHLOROPHENOXY)TRIMETHYLSILANE 97
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

470422_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1158 (estimated with error: 89) NIST Spectra mainlib_281030
      1218 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 17881651; Active phase: SE-30; Data type: Kovats RI; Authors: Shakirov, L.G.; Tsypysheva, L.G.; Suleimamova, R.A.; Naimushin, A.I.; Tsypyshev, O.Yu., Gas chromatographic determination of the products of the synthesis of chlorine-substituted salicylic acids, Zh. Anal. Khim., 43, 1988, 143-146.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 214.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 70.5±12.0 °C
Index of Refraction: 1.487
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.82
ACD/KOC (pH 5.5): 178.54
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.82
ACD/KOC (pH 7.4): 178.54
Polar Surface Area: 9 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 194.1±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.114  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.313
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.770E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -0.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4696
   Biowin2 (Non-Linear Model)     :   0.1350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1552
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1866
 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):  14.3 Pa (0.107 mm Hg)
  Log Koa (Koawin est  ): 5.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  4.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-006 
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  3.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7274 E-12 cm3/molecule-sec
      Half-Life =     1.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3484
      Log Koc:  3.542 

 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 = 2.760 (BCF = 574.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00443 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.633  hours
    Half-Life from Model Lake :      136.6  hours   (5.692 days)

 Removal In Wastewater Treatment:
    Total removal:              78.22  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    43.70  percent
    Total to Air:               34.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             38.2         1000       
   Water     8.83            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  6.48            8.1e+003     0          
     Persistence Time: 908 hr

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