hexadecyltrimethoxysilane C19H42O3Si structure – Flashcards

Flashcard maker : Trina Garrison

Molecular Formula C19H42O3Si
Average mass 346.621 Da
Density 0.9±0.1 g/cm3
Boiling Point 275.1±8.0 °C at 760 mmHg
Flash Point 135.8±21.3 °C
Molar Refractivity 104.0±0.3 cm3
Polarizability 41.2±0.5 10-24cm3
Surface Tension 27.2±3.0 dyne/cm
Molar Volume 397.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -1 °C Biosynth Q-201195
    • Experimental Boiling Point:

      155 °C / 0.2 mm (475.2893 °C / 760 mmHg)
      Oakwood
      [S09425]
      275 °C Biosynth Q-201195
      155 °C / 0.2 mm (475.2893 °C / 760 mmHg)
      LabNetwork LN00197776
    • Experimental Flash Point:

      165 °C Biosynth Q-201195
      122 °C Oakwood
      [S09425]
      122 °C LabNetwork LN00197776
    • Experimental Gravity:

      0.89 g/mL Biosynth Q-201195
      0.89 g/mL Oakwood
      [S09425]
      0.89 g/mL Fluorochem
      165 g/mL Biosynth Q-201195
      0.89 g/l Fluorochem S09425
    • Experimental Refraction Index:

      1.4356 Gelest
      [SIH5925.0]
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-201195
      H315; H319; H335 Biosynth Q-201195
      IRRITANT Matrix Scientific 097470
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201195
      Warning Biosynth Q-201195

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

Density: 0.9±0.1 g/cm3
Boiling Point: 275.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 135.8±21.3 °C
Index of Refraction: 1.437
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 7.52
ACD/BCF (pH 5.5): 306062.63
ACD/KOC (pH 5.5): 293979.50
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 306062.63
ACD/KOC (pH 7.4): 293979.50
Polar Surface Area: 28 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 397.0±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) = 6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 358.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 100.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.51E-005 (Modified Grain method)
 Subcooled liquid VP: 8.19E-005 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): 0.01244
 log Kow used: 6.69 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.8728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.08E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.536E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.69 (KowWin est)
 Log Kaw used: -0.605 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.295
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6910
 Biowin2 (Non-Linear Model) : 0.4826
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7315 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6167 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4238
 Biowin6 (MITI Non-Linear Model): 0.2767
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5899
 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): 0.0109 Pa (8.19E-005 mm Hg)
 Log Koa (Koawin est ): 7.295
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000275 
 Octanol/air (Koa) model: 4.84E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00983 
 Mackay model : 0.0215 
 Octanol/air (Koa) model: 0.000387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.4382 E-12 cm3/molecule-sec
 Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.476 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.993E+006
 Log Koc: 6.601 

 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 = 2.955 (BCF = 901.7)
 log Kow used: 6.69 (estimated)

 Volatilization from Water:
 Henry LC: 0.00608 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.079 hours
 Half-Life from Model Lake : 178.8 hours (7.45 days)

 Removal In Wastewater Treatment:
 Total removal: 93.79 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 92.11 percent
 Total to Air: 0.92 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.185 11 1000 
 Water 2.32 900 1000 
 Soil 32.1 1.8e+003 1000 
 Sediment 65.4 8.1e+003 0 
 Persistence Time: 2.71e+003 hr




 

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