Found 10 results

Search term: MF = 'C_{23}H_{45}NO_{4}Si'
ChemSpider 2D Image | 2-Methyl-2-propanyl (4R)-4-[(1S,2R,4E)-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-4-hexen-1-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate | C23H45NO4Si

2-Methyl-2-propanyl (4R)-4-[(1S,2R,4E)-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-4-hexen-1-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

  • Molecular FormulaC23H45NO4Si
  • Average mass427.693 Da
  • Monoisotopic mass427.311798 Da
  • ChemSpider ID9319520

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R)-4-[(1S,2R,4E)-1-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-méthyl-4-hexén-1-yl]-2,2-diméthyl-1,3-oxazolidine-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (4R)-4-[(1S,2R,4E)-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-4-hexen-1-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(4R)-4-[(1S,2R,4E)-1-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-4-hexen-1-yl]-2,2-dimethyl-1,3-oxazolidin-3-carboxylat [German] [ACD/IUPAC Name]
3-Oxazolidinecarboxylic acid, 4-[(1S,2R,4E)-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methyl-4-hexen-1-yl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 458.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±27.3 °C
Index of Refraction: 1.463
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12950.50
ACD/KOC (pH 5.5): 30560.66
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12950.50
ACD/KOC (pH 7.4): 30560.66
Polar Surface Area: 48 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 449.7±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) =  8.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.01E-005 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):  4.695e-005
       log Kow used: 8.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.449E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.95  (KowWin est)
  Log Kaw used:  -4.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1673
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8606  (months      )
   Biowin4 (Primary Survey Model) :   3.2233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4019
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2298
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 13.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  20.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2188 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 135.8188 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.001 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.945 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.11E+004
      Log Koc:  4.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.133E-017  L/mol-sec
  Kb Half-Life at pH 8: 7.011E+014  years  
  Kb Half-Life at pH 7: 7.011E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.141 (BCF = 138.3)
       log Kow used: 8.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4554  hours   (189.8 days)
    Half-Life from Model Lake : 4.986E+004  hours   (2077 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0102          1.03         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement