Found 28 results

Search term: MF = 'C_{16}H_{33}NO_{2}Si'
ChemSpider 2D Image | 1-[(2S,3R,4S)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-isobutyl-3-pyrrolidinyl]ethanone | C16H33NO2Si

1-[(2S,3R,4S)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-isobutyl-3-pyrrolidinyl]ethanone

  • Molecular FormulaC16H33NO2Si
  • Average mass299.524 Da
  • Monoisotopic mass299.228058 Da
  • ChemSpider ID9034827

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(2S,3R,4S)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-isobutyl-3-pyrrolidinyl]ethanon [German] [ACD/IUPAC Name]
1-[(2S,3R,4S)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-isobutyl-3-pyrrolidinyl]ethanone [ACD/IUPAC Name]
1-[(2S,3R,4S)-4-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-isobutyl-3-pyrrolidinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(2S,3R,4S)-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-(2-methylpropyl)-3-pyrrolidinyl]- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 339.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.0±27.9 °C
Index of Refraction: 1.459
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.12
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 19.34
ACD/KOC (pH 7.4): 108.39
Polar Surface Area: 38 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 28.1±5.0 dyne/cm
Molar Volume: 322.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000373 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):  92.14
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11566 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 :   1.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.789E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5817
   Biowin2 (Non-Linear Model)     :   0.0902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0988
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4908
 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):  0.0497 Pa (0.000373 mm Hg)
  Log Koa (Koawin est  ): 9.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-005 
       Octanol/air (Koa) model:  0.00202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00217 
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  0.139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.0052 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7735
      Log Koc:  3.888 

 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 = 2.127 (BCF = 134)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.29E+004  hours   (3038 days)
    Half-Life from Model Lake : 7.954E+005  hours   (3.314E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0404          1.53         1000       
   Water     15.2            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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