ChemSpider 2D Image | 2,4,6-Trimethyl-2,4,6-tris(3,3,3-trifluoropropyl)-1,3,5,2,4,6-trioxatrisilinane | C12H21F9O3Si3

2,4,6-Trimethyl-2,4,6-tris(3,3,3-trifluoropropyl)-1,3,5,2,4,6-trioxatrisilinane

  • Molecular FormulaC12H21F9O3Si3
  • Average mass468.535 Da
  • Monoisotopic mass468.065491 Da
  • ChemSpider ID67943

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

2,4,6-Trimethyl-2,4,6-tris(3,3,3-trifluoropropyl)-1,3,5,2,4,6-trioxatrisilinane [ACD/IUPAC Name]
2,4,6-Triméthyl-2,4,6-tris(3,3,3-trifluoropropyl)-1,3,5,2,4,6-trioxatrisilinane [French] [ACD/IUPAC Name]
2,4,6-Trimethyl-2,4,6-tris(3,3,3-trifluorpropyl)-1,3,5,2,4,6-trioxatrisilinan [German] [ACD/IUPAC Name]
Cyclotrisiloxane, 2,4,6-trimethyl-2,4,6-tris(3,3,3-trifluoropropyl)- [ACD/Index Name]
(3,3,3-TRIFLUOROPROPYL)METHYLCYCLOTRISILOXANE
(3,3,3-Trifluoropropyl)methylcyclotrisiloxane, F3
(3,3,3-Trifluoropropyl)methylcyclotrisiloxane, F3.
(3,3,3-Trifluoropropyl)methylcyclotrisiloxane; F3
(3,3,3-Trifluoropropyl)methylsiloxane cyclic trimer
[2374-14-3]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00054667 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 253.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 107.1±25.9 °C
Index of Refraction: 1.381
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 28 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 19.0±5.0 dyne/cm
Molar Volume: 379.9±5.0 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) =  8.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.303  (Modified Grain method)
    Subcooled liquid VP: 0.364 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):  1.402e-005
       log Kow used: 8.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6854e-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 :   1.70E+002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E+004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.66  (KowWin est)
  Log Kaw used:  3.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0368
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3485  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2276
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7533
 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):  48.5 Pa (0.364 mm Hg)
  Log Koa (Koawin est  ): 4.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-008 
       Octanol/air (Koa) model:  1.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  1.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4846 E-12 cm3/molecule-sec
      Half-Life =     2.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.365E+006
      Log Koc:  6.867 

 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 = 2.535 (BCF = 342.9)
       log Kow used: 8.66 (estimated)

 Volatilization from Water:
    Henry LC:  170 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.209  hours
    Half-Life from Model Lake :      205.6  hours   (8.567 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.24  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    64.11  percent
    Total to Air:               34.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           57.2         1000       
   Water     1.01            4.32e+003    1000       
   Soil      18.1            8.64e+003    1000       
   Sediment  80.6            3.89e+004    0          
     Persistence Time: 7.88e+003 hr




                    

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