Found 33 results

Search term: MF = 'C_{17}H_{27}NO_{4}Si'
ChemSpider 2D Image | (4S,5S)-5-[(1S)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-butyn-1-yl]-4-(4-hydroxy-1-butyn-1-yl)-1,3-oxazolidin-2-one | C17H27NO4Si

(4S,5S)-5-[(1S)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-butyn-1-yl]-4-(4-hydroxy-1-butyn-1-yl)-1,3-oxazolidin-2-one

  • Molecular FormulaC17H27NO4Si
  • Average mass337.486 Da
  • Monoisotopic mass337.170929 Da
  • ChemSpider ID9454157

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S,5S)-5-[(1S)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-butin-1-yl]-4-(4-hydroxy-1-butin-1-yl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4S,5S)-5-[(1S)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-butyn-1-yl]-4-(4-hydroxy-1-butyn-1-yl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4S,5S)-5-[(1S)-1-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-butyn-1-yl]-4-(4-hydroxy-1-butyn-1-yl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
2-Oxazolidinone, 5-[(1S)-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-butyn-1-yl]-4-(4-hydroxy-1-butyn-1-yl)-, (4S,5S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 254.2±28.7 °C
Index of Refraction: 1.510
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 236.17
ACD/KOC (pH 5.5): 1739.24
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.58
ACD/KOC (pH 7.4): 1734.86
Polar Surface Area: 68 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 308.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-009 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):  19.14
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2581.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Propargyl Alcohols
       Silanes (alkoxy)
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -11.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6412
   Biowin2 (Non-Linear Model)     :   0.2011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0311
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1222
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 14.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.9727 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3996
      Log Koc:  3.602 

 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 = 1.631 (BCF = 42.76)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.969E+010  hours   (1.654E+009 days)
    Half-Life from Model Lake :  4.33E+011  hours   (1.804E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       4.76e-005       2.62         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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