ChemSpider 2D Image | Trimethylsilyl [1-(trimethylsilyl)-1H-imidazol-4-yl]acetate | C11H22N2O2Si2

Trimethylsilyl [1-(trimethylsilyl)-1H-imidazol-4-yl]acetate

  • Molecular FormulaC11H22N2O2Si2
  • Average mass270.476 Da
  • Monoisotopic mass270.121979 Da
  • ChemSpider ID481394

More details:

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

[1-(Triméthylsilyl)-1H-imidazol-4-yl]acétate de triméthylsilyle [French] [ACD/IUPAC Name]
1H-Imidazole-4-acetic acid, 1-(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl [1-(trimethylsilyl)-1H-imidazol-4-yl]acetate [ACD/IUPAC Name]
Trimethylsilyl-[1-(trimethylsilyl)-1H-imidazol-4-yl]acetat [German] [ACD/IUPAC Name]
56114-70-6 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 329.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 153.1±23.2 °C
Index of Refraction: 1.475
Molar Refractivity: 77.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 20.84
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 82.56
ACD/KOC (pH 7.4): 673.09
Polar Surface Area: 44 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 24.0±7.0 dyne/cm
Molar Volume: 273.7±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000259 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):  4.32
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6734
   Biowin2 (Non-Linear Model)     :   0.4366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1293
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0460
 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):  0.0345 Pa (0.000259 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00313 
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8993 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.2
      Log Koc:  2.487 

 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 = 2.567 (BCF = 369.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      251.4  hours   (10.48 days)
    Half-Life from Model Lake :       2881  hours   (120 days)

 Removal In Wastewater Treatment:
    Total removal:              42.14  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.60  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.173           4.21         1000       
   Water     16.1            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  6.66            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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