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Search term: MF = 'C_{19}H_{27}NO_{4}Si'
ChemSpider 2D Image | (4S,5S)-3-Benzoyl-4-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5-vinyl-1,3-oxazolidin-2-one | C19H27NO4Si

(4S,5S)-3-Benzoyl-4-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5-vinyl-1,3-oxazolidin-2-one

  • Molecular FormulaC19H27NO4Si
  • Average mass361.508 Da
  • Monoisotopic mass361.170929 Da
  • ChemSpider ID9232696

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5S)-3-Benzoyl-4-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5-vinyl-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4S,5S)-3-Benzoyl-4-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5-vinyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4S,5S)-3-Benzoyl-4-({[diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)-5-vinyl-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
2-Oxazolidinone, 3-benzoyl-4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-5-ethenyl-, (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: 401.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.4±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 612.59
ACD/KOC (pH 5.5): 3440.81
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 612.59
ACD/KOC (pH 7.4): 3440.81
Polar Surface Area: 56 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 327.4±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-007 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):  0.05985
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -5.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5196
   Biowin2 (Non-Linear Model)     :   0.1142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2102  (months      )
   Biowin4 (Primary Survey Model) :   3.1776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1597
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2707
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 11.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8316 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.706E+004
      Log Koc:  4.432 

 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 = 3.759 (BCF = 5739)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.19E+004  hours   (1329 days)
    Half-Life from Model Lake : 3.482E+005  hours   (1.451E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0361          3.25         1000       
   Water     3.71            1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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