Found 23 results

Search term: MF = 'C_{20}H_{39}NO_{3}Si'
ChemSpider 2D Image | (1R,5R,8aS)-1-Ethyl-5-{2-[(triisopropylsilyl)oxy]ethyl}hexahydro[1,3]oxazolo[3,4-a]pyridin-3-one | C20H39NO3Si

(1R,5R,8aS)-1-Ethyl-5-{2-[(triisopropylsilyl)oxy]ethyl}hexahydro[1,3]oxazolo[3,4-a]pyridin-3-one

  • Molecular FormulaC20H39NO3Si
  • Average mass369.614 Da
  • Monoisotopic mass369.269928 Da
  • ChemSpider ID9008208

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,5R,8aS)-1-Ethyl-5-{2-[(triisopropylsilyl)oxy]ethyl}hexahydro[1,3]oxazolo[3,4-a]pyridin-3-on [German] [ACD/IUPAC Name]
(1R,5R,8aS)-1-Ethyl-5-{2-[(triisopropylsilyl)oxy]ethyl}hexahydro[1,3]oxazolo[3,4-a]pyridin-3-one [ACD/IUPAC Name]
(1R,5R,8aS)-1-Éthyl-5-{2-[(triisopropylsilyl)oxy]éthyl}hexahydro[1,3]oxazolo[3,4-a]pyridin-3-one [French] [ACD/IUPAC Name]
3H-Oxazolo[3,4-a]pyridin-3-one, 1-ethylhexahydro-5-[2-[[tris(1-methylethyl)silyl]oxy]ethyl]-, (1R,5R,8aS)- [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: 449.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.4±20.1 °C
Index of Refraction: 1.481
Molar Refractivity: 106.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13002.76
ACD/KOC (pH 5.5): 30648.90
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13002.76
ACD/KOC (pH 7.4): 30648.90
Polar Surface Area: 39 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 32.2±5.0 dyne/cm
Molar Volume: 374.6±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-007  (Modified Grain method)
    Subcooled liquid VP: 4.37E-006 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):  0.004126
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89418 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 :   3.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.465E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -4.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6511
   Biowin2 (Non-Linear Model)     :   0.2261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3353
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3822
 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):  0.000583 Pa (4.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00515 
       Octanol/air (Koa) model:  0.228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8068 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.965E+005
      Log Koc:  5.598 

 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 = 4.683 (BCF = 4.816e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3476  hours   (144.8 days)
    Half-Life from Model Lake : 3.808E+004  hours   (1587 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.05            3.58         1000       
   Water     2.08            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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