ChemSpider 2D Image | Trimethylsilyl 1-[(trimethylsilyl)amino]cyclopentanecarboxylate | C12H27NO2Si2

Trimethylsilyl 1-[(trimethylsilyl)amino]cyclopentanecarboxylate

  • Molecular FormulaC12H27NO2Si2
  • Average mass273.519 Da
  • Monoisotopic mass273.158020 Da
  • ChemSpider ID515969

More details:






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

1-[(Triméthylsilyl)amino]cyclopentanecarboxylate de triméthylsilyle [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-[(trimethylsilyl)amino]-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 1-[(trimethylsilyl)amino]cyclopentanecarboxylate [ACD/IUPAC Name]
Trimethylsilyl-1-[(trimethylsilyl)amino]cyclopentancarboxylat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 114.6±19.0 °C
Index of Refraction: 1.453
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.50
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 17.85
ACD/KOC (pH 7.4): 112.38
Polar Surface Area: 38 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 25.2±5.0 dyne/cm
Molar Volume: 290.8±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00432  (Modified Grain method)
    Subcooled liquid VP: 0.00948 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):  3.872
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.016E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -2.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4334
   Biowin2 (Non-Linear Model)     :   0.0692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0474
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4556
 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):  1.26 Pa (0.00948 mm Hg)
  Log Koa (Koawin est  ): 7.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  2.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.57E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  0.000197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5150 E-12 cm3/molecule-sec
      Half-Life =     2.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  409
      Log Koc:  2.612 

 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 = 2.594 (BCF = 393)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.56  hours
    Half-Life from Model Lake :      384.7  hours   (16.03 days)

 Removal In Wastewater Treatment:
    Total removal:              45.17  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.42  percent
    Total to Air:                1.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            56.9         1000       
   Water     14              900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  6.33            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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