ChemSpider 2D Image | 3,3,3-trifluoropropyltrimethoxysilane | C6H13F3O3Si

3,3,3-trifluoropropyltrimethoxysilane

  • Molecular FormulaC6H13F3O3Si
  • Average mass218.246 Da
  • Monoisotopic mass218.058609 Da
  • ChemSpider ID61250

More details:

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

(3,3,3-Trifluoropropyl)trimethoxysilane
207-059-3 [EINECS]
3,3,3-trifluoropropyltrimethoxysilane
3,3,3-trifluoropropyl-trimethoxysilane
429-60-7 [RN]
MFCD00039266 [MDL number]
Silane, trimethoxy(3,3,3-trifluoropropyl)- [ACD/Index Name]
Trimethoxy(3,3,3-trifluoropropyl)silane [ACD/IUPAC Name]
Triméthoxy(3,3,3-trifluoropropyl)silane [French] [ACD/IUPAC Name]
Trimethoxy(3,3,3-trifluorpropyl)silan [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91877_FLUKA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 124.4±40.0 °C at 760 mmHg
Vapour Pressure: 15.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 29.0±27.3 °C
Index of Refraction: 1.364
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.33
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.33
Polar Surface Area: 28 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 18.6±3.0 dyne/cm
Molar Volume: 198.8±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8430
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0546e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.577E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -1.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1232
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.2585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2150
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6493
 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):  1.3E+003 Pa (9.77 mm Hg)
  Log Koa (Koawin est  ): 2.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-009 
       Octanol/air (Koa) model:  2.69E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.32E-008 
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  2.15E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8341 E-12 cm3/molecule-sec
      Half-Life =     2.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5686
      Log Koc:  3.755 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.0012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.228  hours
    Half-Life from Model Lake :      148.2  hours   (6.174 days)

 Removal In Wastewater Treatment:
    Total removal:              34.33  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.27  percent
    Total to Air:               32.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.4            67           1000       
   Water     60.5            1.44e+003    1000       
   Soil      14              2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 164 hr

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