ChemSpider 2D Image | 3,3,3-trifluoropropyltrichlorosilane | C3H4Cl3F3Si

3,3,3-trifluoropropyltrichlorosilane

  • Molecular FormulaC3H4Cl3F3Si
  • Average mass231.504 Da
  • Monoisotopic mass229.909988 Da
  • ChemSpider ID62186

More details:

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

209-744-2 [EINECS]
3,3,3-trifluoropropyltrichlorosilane
3,3,3-Trifluoropropyl-trichlorosilane
592-09-6 [RN]
Silane, trichloro(3,3,3-trifluoropropyl)- [ACD/Index Name]
Trichlor(3,3,3-trifluorpropyl)silan [German] [ACD/IUPAC Name]
Trichloro(3,3,3-trifluoropropyl)silane [ACD/IUPAC Name]
Trichloro(3,3,3-trifluoropropyl)silane [French] [ACD/IUPAC Name]
(3,3,3-Trifluoropropyl)trichlorosilane
(3,3,3-Trifluoropropyl)trichlorosilane(3-Trichlorosilyl-1,1,1-trifluoropropane)
More...

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

MFCD00013602 [DBID]
452807_ALDRICH [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 90.8±35.0 °C at 760 mmHg
Vapour Pressure: 62.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 8.7±25.9 °C
Index of Refraction: 1.398
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3595.63
ACD/KOC (pH 5.5): 12212.87
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3595.63
ACD/KOC (pH 7.4): 12212.87
Polar Surface Area: 0 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 20.5±3.0 dyne/cm
Molar Volume: 164.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  36.91
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.622E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  0.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1169
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1746  (months      )
   Biowin4 (Primary Survey Model) :   3.2393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  7.16E+003 Pa (53.7 mm Hg)
  Log Koa (Koawin est  ): 2.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E-010 
       Octanol/air (Koa) model:  2.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-008 
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  1.67E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3453 E-12 cm3/molecule-sec
      Half-Life =     7.951 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.43E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.3
      Log Koc:  2.861 

 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 = 1.922 (BCF = 83.56)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0741 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.565  hours
    Half-Life from Model Lake :      144.7  hours   (6.027 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.77  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.94  percent
    Total to Air:               90.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35              191          1000       
   Water     46.2            1.44e+003    1000       
   Soil      15.6            2.88e+003    1000       
   Sediment  3.17            1.3e+004     0          
     Persistence Time: 182 hr

Click to predict properties on the Chemicalize site


Advertisement