ChemSpider 2D Image | 3,5,6,6-Tetramethyl-3-{1-phenyl-1-[(trimethylsilyl)oxy]-2-propyn-1-yl}-3,6-dihydro-2H-1,4-oxazin-2-one | C20H27NO3Si

3,5,6,6-Tetramethyl-3-{1-phenyl-1-[(trimethylsilyl)oxy]-2-propyn-1-yl}-3,6-dihydro-2H-1,4-oxazin-2-one

  • Molecular FormulaC20H27NO3Si
  • Average mass357.519 Da
  • Monoisotopic mass357.176025 Da
  • ChemSpider ID8959893

More details:

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

2H-1,4-Oxazin-2-one, 3,6-dihydro-3,5,6,6-tetramethyl-3-[1-phenyl-1-[(trimethylsilyl)oxy]-2-propyn-1-yl]- [ACD/Index Name]
3,5,6,6-Tetramethyl-3-{1-phenyl-1-[(trimethylsilyl)oxy]-2-propin-1-yl}-3,6-dihydro-2H-1,4-oxazin-2-on [German] [ACD/IUPAC Name]
3,5,6,6-Tetramethyl-3-{1-phenyl-1-[(trimethylsilyl)oxy]-2-propyn-1-yl}-3,6-dihydro-2H-1,4-oxazin-2-one [ACD/IUPAC Name]
3,5,6,6-Tétraméthyl-3-{1-phényl-1-[(triméthylsilyl)oxy]-2-propyn-1-yl}-3,6-dihydro-2H-1,4-oxazin-2-one [French] [ACD/IUPAC 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: 437.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.2±28.7 °C
Index of Refraction: 1.497
Molar Refractivity: 105.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4127.65
ACD/KOC (pH 5.5): 13447.31
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4163.38
ACD/KOC (pH 7.4): 13563.71
Polar Surface Area: 48 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 29.3±7.0 dyne/cm
Molar Volume: 360.8±7.0 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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.1727
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -4.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3278
   Biowin2 (Non-Linear Model)     :   0.2044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9349  (months      )
   Biowin4 (Primary Survey Model) :   3.1054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2390
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8107
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 9.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.000706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  0.0535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4137 E-12 cm3/molecule-sec
      Half-Life =     0.862 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.340 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.316E+005
      Log Koc:  5.365 

 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 = 3.366 (BCF = 2321)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      685.3  hours   (28.55 days)
    Half-Life from Model Lake :       7635  hours   (318.1 days)

 Removal In Wastewater Treatment:
    Total removal:              84.80  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.203           20.6         1000       
   Water     6.29            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  34.8            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement