ChemSpider 2D Image | TBDMSIM | C9H18N2Si

TBDMSIM

  • Molecular FormulaC9H18N2Si
  • Average mass182.338 Da
  • Monoisotopic mass182.123932 Da
  • ChemSpider ID149827

More details:

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

1-(tert-butyldimethylsilyl)-1H-imidazole
1-(tert-Butyldimethylsilyl)imidazole
1-[(1,1-Dimethylethyl)dimethylsilyl]-1H-imidazole
1-[Dimethyl(2-methyl-2-propanyl)silyl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[Dimethyl(2-methyl-2-propanyl)silyl]-1H-imidazole [ACD/IUPAC Name]
1-[Diméthyl(2-méthyl-2-propanyl)silyl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[tert-Butyl(dimethyl)silyl]-1H-imidazole
1H-Imidazole, 1-[(1,1-dimethylethyl)dimethylsilyl]- [ACD/Index Name]
259-398-1 [EINECS]
54925-64-3 [RN]
More...

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

606695 [DBID]
250236_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 251.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 99.4±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 17.89
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 85.33
ACD/KOC (pH 7.4): 634.69
Polar Surface Area: 18 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 23.9±7.0 dyne/cm
Molar Volume: 204.6±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00543  (Modified Grain method)
    Subcooled liquid VP: 0.0108 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):  34.13
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.817E-005 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)         :   0.4768
   Biowin2 (Non-Linear Model)     :   0.2135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2640
   Biowin6 (MITI Non-Linear Model):   0.1322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1823
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8010 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.6
      Log Koc:  2.506 

 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 = 2.182 (BCF = 152)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      22.09  hours
    Half-Life from Model Lake :      354.2  hours   (14.76 days)

 Removal In Wastewater Treatment:
    Total removal:              21.20  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.33  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.344           6.97         1000       
   Water     15.5            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement