ChemSpider 2D Image | Trimethylsilyl (2E)-3-[1-(trimethylsilyl)-1H-imidazol-4-yl]acrylate | C12H22N2O2Si2

Trimethylsilyl (2E)-3-[1-(trimethylsilyl)-1H-imidazol-4-yl]acrylate

  • Molecular FormulaC12H22N2O2Si2
  • Average mass282.486 Da
  • Monoisotopic mass282.121979 Da
  • ChemSpider ID4509749

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[1-(Triméthylsilyl)-1H-imidazol-4-yl]acrylate de triméthylsilyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[1-(trimethylsilyl)-1H-imidazol-4-yl]-, trimethylsilyl ester, (2E)- [ACD/Index Name]
Trimethylsilyl (2E)-3-[1-(trimethylsilyl)-1H-imidazol-4-yl]-2-propenoate
Trimethylsilyl (2E)-3-[1-(trimethylsilyl)-1H-imidazol-4-yl]acrylate [ACD/IUPAC Name]
Trimethylsilyl-(2E)-3-[1-(trimethylsilyl)-1H-imidazol-4-yl]acrylat [German] [ACD/IUPAC Name]
Urocanic acid, N,O-bis(trimethylsilyl)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 349.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.0±23.2 °C
Index of Refraction: 1.476
Molar Refractivity: 81.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 40.86
ACD/KOC (pH 5.5): 285.07
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 265.26
ACD/KOC (pH 7.4): 1850.66
Polar Surface Area: 44 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 24.5±7.0 dyne/cm
Molar Volume: 289.8±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000112 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):  2.144
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2887.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       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]:  2.878E-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)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.2684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0970
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0207
 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):  0.0149 Pa (0.000112 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4832 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.1432 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.356 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.246 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  566.6
      Log Koc:  2.753 

 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 = 2.780 (BCF = 602.2)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      343.6  hours   (14.32 days)
    Half-Life from Model Lake :       3890  hours   (162.1 days)

 Removal In Wastewater Treatment:
    Total removal:              57.12  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.53  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           3.99         1000       
   Water     15              900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement