ChemSpider 2D Image | octadecyltrichlorosilane | C18H37Cl3Si

octadecyltrichlorosilane

  • Molecular FormulaC18H37Cl3Si
  • Average mass387.931 Da
  • Monoisotopic mass386.173004 Da
  • ChemSpider ID7865

More details:

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

112-04-9 [RN]
1QLE771PKE
203-930-7 [EINECS]
MFCD00000484 [MDL number]
n-Octadecyltrichlorosilane
n-octadecyltrichlorsilane
OCTADECYL TRICHLOROSILANE
octadecyltrichlorosilane [Wiki]
octadecyl-trichlorosilane
Silane, octadecyltrichloro-
More...

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

104817_ALDRICH [DBID]
ghl.PDMitscherleg0.1312 [DBID]
NSC 96644 [DBID]
NSC96644 [DBID]
UN1800 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 361.8±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 182.2±12.3 °C
Index of Refraction: 1.462
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 13.22
ACD/LogD (pH 5.5): 12.43
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 395.5±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) =  10.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-006  (Modified Grain method)
    BP  (exp database):  223 @ 10 mm Hg deg C
    Subcooled liquid VP: 6.42E-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):  5.206e-006
       log Kow used: 10.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8794e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.727E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.36  (KowWin est)
  Log Kaw used:  1.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6713
   Biowin2 (Non-Linear Model)     :   0.3416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.2054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8806
 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):  0.00856 Pa (6.42E-005 mm Hg)
  Log Koa (Koawin est  ): 8.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00035 
       Octanol/air (Koa) model:  0.000208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  0.0164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7755 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.733E+006
      Log Koc:  6.239 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.66 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.012  hours
    Half-Life from Model Lake :      187.1  hours   (7.796 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.144           10.8         1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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