ChemSpider 2D Image | 1-[(Trimethylsilyl)methyl]piperidine | C9H21NSi

1-[(Trimethylsilyl)methyl]piperidine

  • Molecular FormulaC9H21NSi
  • Average mass171.355 Da
  • Monoisotopic mass171.144333 Da
  • ChemSpider ID123727

More details:

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

1-[(Trimethylsilyl)methyl]piperidin [German] [ACD/IUPAC Name]
1-[(Trimethylsilyl)methyl]piperidine [ACD/IUPAC Name]
1-[(Triméthylsilyl)méthyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-((trimethylsilyl)methyl)-
Piperidine, 1-[(trimethylsilyl)methyl]- [ACD/Index Name]
17877-17-7 [RN]
MFCD15144284
PIPERIDINE,1-((TRIMETHYLSILYL)METHYL)-
Piperidine,1-[(trimethylsilyl)methyl]-

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

NCIOpen2_001139 [DBID]
NSC83834 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 179.2±13.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 62.2±19.8 °C
Index of Refraction: 1.442
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.58
Polar Surface Area: 3 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 203.8±3.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.828  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  965
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.935E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4607
   Biowin2 (Non-Linear Model)     :   0.1614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2668
   Biowin6 (MITI Non-Linear Model):   0.1693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0516
 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):  100 Pa (0.753 mm Hg)
  Log Koa (Koawin est  ): 5.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-008 
       Octanol/air (Koa) model:  1.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-006 
       Mackay model           :  2.39E-006 
       Octanol/air (Koa) model:  8.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.6108 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  893.6
      Log Koc:  2.951 

 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 = 1.830 (BCF = 67.59)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.118  hours
    Half-Life from Model Lake :      198.3  hours   (8.264 days)

 Removal In Wastewater Treatment:
    Total removal:              13.83  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.67  percent
    Total to Air:                5.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           2.53         1000       
   Water     14.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.639           8.1e+003     0          
     Persistence Time: 928 hr

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