ChemSpider 2D Image | Allyl(dimethyl)silyl (1Z)-N-[allyl(dimethyl)silyl]-2,2,2-trifluoroethanimidate | C12H22F3NOSi2

Allyl(dimethyl)silyl (1Z)-N-[allyl(dimethyl)silyl]-2,2,2-trifluoroethanimidate

  • Molecular FormulaC12H22F3NOSi2
  • Average mass309.475 Da
  • Monoisotopic mass309.119202 Da
  • ChemSpider ID7852665

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-N-[Allyl(diméthyl)silyl]-2,2,2-trifluoroéthanimidate d'allyl(diméthyl)silyle [French] [ACD/IUPAC Name]
Allyl(dimethyl)silyl (1Z)-N-[allyl(dimethyl)silyl]-2,2,2-trifluoroethanimidate [ACD/IUPAC Name]
Allyl(dimethyl)silyl-(1Z)-N-[allyl(dimethyl)silyl]-2,2,2-trifluorethanimidat [German] [ACD/IUPAC Name]
Ethanimidic acid, N-(dimethyl-2-propen-1-ylsilyl)-2,2,2-trifluoro-, dimethyl-2-propen-1-ylsilyl ester, (1Z)- [ACD/Index Name]
126235-52-7 [RN]
Madmstfa
N-Methylallyldimethylsilyltrifluoroacetic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 234.4±50.0 °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: 95.6±30.1 °C
Index of Refraction: 1.406
Molar Refractivity: 79.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9391.23
ACD/KOC (pH 5.5): 24279.41
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9393.17
ACD/KOC (pH 7.4): 24284.48
Polar Surface Area: 22 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 18.8±7.0 dyne/cm
Molar Volume: 324.3±7.0 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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.105  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01489
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.872E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  0.254  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0798
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0023  (months      )
   Biowin4 (Primary Survey Model) :   3.1268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0188
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1286
 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):  13.1 Pa (0.0983 mm Hg)
  Log Koa (Koawin est  ): 6.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-007 
       Octanol/air (Koa) model:  9.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.27E-006 
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  7.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2532 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.323 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+005
      Log Koc:  5.108 

 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 = 4.584 (BCF = 3.838e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0439 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.819  hours
    Half-Life from Model Lake :      167.3  hours   (6.973 days)

 Removal In Wastewater Treatment:
    Total removal:              94.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    89.64  percent
    Total to Air:                4.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0395          3.31         1000       
   Water     1.61            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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