ChemSpider 2D Image | octyltrichlorosilane | C8H17Cl3Si

octyltrichlorosilane

  • Molecular FormulaC8H17Cl3Si
  • Average mass247.665 Da
  • Monoisotopic mass246.016510 Da
  • ChemSpider ID20071

More details:






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

226-112-1 [EINECS]
5283-66-9 [RN]
MFCD00000488 [MDL number]
octyltrichlorosilane
Silane, trichlorooctyl- [ACD/Index Name]
Trichlor(octyl)silan [German] [ACD/IUPAC Name]
Trichloro(octyl)silane [ACD/IUPAC Name]
Trichloro(octyl)silane [French] [ACD/IUPAC Name]
[5283-66-9]
CO9830
More...

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

JV18I1WCU8 [DBID]
235725_ALDRICH [DBID]
HSDB 1998 [DBID]
UN1801 [DBID]
UNII:JV18I1WCU8 [DBID]
UNII-JV18I1WCU8 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 234.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 96.7±0.0 °C
Index of Refraction: 1.454
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 7.51
ACD/BCF (pH 5.5): 299807.44
ACD/KOC (pH 5.5): 289666.22
ACD/LogD (pH 7.4): 7.51
ACD/BCF (pH 7.4): 299807.44
ACD/KOC (pH 7.4): 289666.22
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 230.5±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0704  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  232 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5455
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.206E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  0.200  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7381
   Biowin2 (Non-Linear Model)     :   0.7917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9502  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3216
   Biowin6 (MITI Non-Linear Model):   0.1682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6207
 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):  8.88 Pa (0.0666 mm Hg)
  Log Koa (Koawin est  ): 5.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-007 
       Octanol/air (Koa) model:  4.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-005 
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  3.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6450 E-12 cm3/molecule-sec
      Half-Life =     1.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3804
      Log Koc:  3.580 

 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 = 2.493 (BCF = 310.9)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.0388 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.63  hours
    Half-Life from Model Lake :      149.7  hours   (6.239 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.11  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    64.75  percent
    Total to Air:               31.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.34            26.6         1000       
   Water     10.4            360          1000       
   Soil      57.9            720          1000       
   Sediment  29.4            3.24e+003    0          
     Persistence Time: 564 hr




                    

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