ChemSpider 2D Image | (3R,5R)-3,5-Bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}piperidine | C17H39NO2Si2

(3R,5R)-3,5-Bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}piperidine

  • Molecular FormulaC17H39NO2Si2
  • Average mass345.668 Da
  • Monoisotopic mass345.251923 Da
  • ChemSpider ID9350476

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,5R)-3,5-Bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}piperidin [German] [ACD/IUPAC Name]
(3R,5R)-3,5-Bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}piperidine [ACD/IUPAC Name]
(3R,5R)-3,5-Bis{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}pipéridine [French] [ACD/IUPAC Name]
Piperidine, 3,5-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3R,5R)- [ACD/Index Name]
(3R,5R)-3,5-bis-(tert-butyl-dimethyl-silanyloxy)-piperidine
519189-07-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 341.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.2±27.9 °C
Index of Refraction: 1.452
Molar Refractivity: 103.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 8.02
ACD/KOC (pH 5.5): 28.40
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 389.17
ACD/KOC (pH 7.4): 1378.83
Polar Surface Area: 30 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 25.3±5.0 dyne/cm
Molar Volume: 382.9±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000457 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):  0.7704
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.172E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -3.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3689
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0355  (months      )
   Biowin4 (Primary Survey Model) :   3.0854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0595
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.0609 Pa (0.000457 mm Hg)
  Log Koa (Koawin est  ): 9.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E-005 
       Octanol/air (Koa) model:  0.000796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00178 
       Mackay model           :  0.00392 
       Octanol/air (Koa) model:  0.0599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.1905 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.233E+005
      Log Koc:  5.510 

 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 = 3.754 (BCF = 5670)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      241.7  hours   (10.07 days)
    Half-Life from Model Lake :       2792  hours   (116.3 days)

 Removal In Wastewater Treatment:
    Total removal:              90.95  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0292          2.08         1000       
   Water     3.89            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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