Chloro(triisopropyl)silane C9H21ClSi structure

Flashcard maker : Gracie Stone

C9H21ClSi structure
Molecular Formula C9H21ClSi
Average mass 192.801 Da
Density 0.9±0.1 g/cm3
Boiling Point 199.1±0.0 °C at 760 mmHg
Flash Point 62.8±0.0 °C
Molar Refractivity 57.2±0.3 cm3
Polarizability 22.7±0.5 10-24cm3
Surface Tension 20.6±3.0 dyne/cm
Molar Volume 225.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      200 °C Alfa Aesar
      200 °C Matrix Scientific
      200 °C Alfa Aesar A17376
      200 °C Matrix Scientific 086113
      79-80 °C / 10 mmHg (222.7763-224.1471 °C / 760 mmHg)
      SynQuest 60937, 5181-5-X1
      80 °C / 10 mm (224.1471 °C / 760 mmHg)
      Oakwood
      [S17950]
      198 °C Biosynth Q-101304
      80 °C / 10 mm (224.1471 °C / 760 mmHg)
      LabNetwork LN00007870
    • Experimental Flash Point:

      62 °C Alfa Aesar
      62 °C Alfa Aesar
      64 °C Biosynth Q-101304
      62 °F (16.6667 °C)
      Alfa Aesar A17376
      62 °C SynQuest 60937, 5181-5-X1
      62 °C Oakwood
      [S17950]
      145 °C LabNetwork LN00007870
    • Experimental Gravity:

      20 g/mL Merck Millipore 2495
      20 g/l Merck Millipore 2495, 814509
      0.901 g/mL Biosynth Q-101304
      0.908 g/mL Alfa Aesar A17376
      0.908 g/mL Matrix Scientific 086113
      0.9 g/mL SynQuest 5181-5-X1
      0.901 g/mL Oakwood
      [S17950]
      0.903 g/mL Fluorochem
      64 g/mL Biosynth Q-101304
      0.903 g/l Fluorochem S17950
    • Experimental Refraction Index:

      1.452 Alfa Aesar A17376
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-32875]
    • Safety:

      20/21/22 Novochemy
      [NC-32875]
      20/21/36/37/39 Novochemy
      [NC-32875]
      26-36/37/39-45 Alfa Aesar A17376
      34 Alfa Aesar A17376
      8 Alfa Aesar A17376
      Corrosive/Moisture Sensitive/Store under Argon SynQuest 5181-5-X1, 60937
      Danger Alfa Aesar A17376
      Danger Biosynth Q-101304
      DANGER: CORROSIVE, WATER REACTIVE, burns skin and eyes. Alfa Aesar A17376
      GHS05 Biosynth Q-101304
      GHS07; GHS09 Novochemy
      [NC-32875]
      H314 Alfa Aesar A17376
      H314 Biosynth Q-101304
      H332; H403 Novochemy
      [NC-32875]
      MOISTURE SENSITIVE, CORROSIVE Matrix Scientific 086113
      P101; P280; P305+P351+P338; P310 Biosynth Q-101304
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-32875]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A17376
      Warning Novochemy
      [NC-32875]
      Xn Novochemy
      [NC-32875]
  • Gas Chromatography
    • Retention Index (Kovats):

      810 (estimated with error: 89) NIST Spectra mainlib_239652, replib_187589, replib_158920

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

Density: 0.9±0.1 g/cm3
Boiling Point: 199.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2478.55
ACD/KOC (pH 5.5): 9357.56
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2478.55
ACD/KOC (pH 7.4): 9357.56
Polar Surface Area: 0 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 225.3±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) = 5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 135.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): -61.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.699
 log Kow used: 5.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.22333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.50E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.180E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.21 (KowWin est)
 Log Kaw used: 1.156 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.054
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6558
 Biowin2 (Non-Linear Model) : 0.5673
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7731 (weeks )
 Biowin4 (Primary Survey Model) : 3.5696 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0110
 Biowin6 (MITI Non-Linear Model): 0.0383
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1389
 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): 972 Pa (7.29 mm Hg)
 Log Koa (Koawin est ): 4.054
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.09E-009 
 Octanol/air (Koa) model: 2.78E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.11E-007 
 Mackay model : 2.47E-007 
 Octanol/air (Koa) model: 2.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.4057 E-12 cm3/molecule-sec
 Half-Life = 1.444 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.332 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.79E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1555
 Log Koc: 3.192 

 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 = 3.310 (BCF = 2041)
 log Kow used: 5.21 (estimated)

 Volatilization from Water:
 Henry LC: 0.35 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.419 hours
 Half-Life from Model Lake : 131.9 hours (5.496 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.47 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 52.82 percent
 Total to Air: 46.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.71 34.7 1000 
 Water 16.3 360 1000 
 Soil 49.1 720 1000 
 Sediment 28.9 3.24e+003 0 
 Persistence Time: 366 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member