Found 33 results

Search term: MF = 'C_{20}H_{35}NO_{4}Si'

ChemSpider 2D Image | [(3R,5aR,8aR,8bR)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-5a-methyl-4,5,5a,7,8,8b-hexahydro-3H-naphtho[1,8-cd][1,2]oxazol-8a(6H)-yl]methyl acetate | C20H35NO4Si

[(3R,5aR,8aR,8bR)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-5a-methyl-4,5,5a,7,8,8b-hexahydro-3H-naphtho[1,8-cd][1,2]oxazol-8a(6H)-yl]methyl acetate

  • Molecular FormulaC20H35NO4Si
  • Average mass381.582 Da
  • Monoisotopic mass381.233521 Da
  • ChemSpider ID9080302
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

[(3R,5aR,8aR,8bR)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-5a-methyl-4,5,5a,7,8,8b-hexahydro-3H-naphtho[1,8-cd][1,2]oxazol-8a(6H)-yl]methyl acetate [ACD/IUPAC Name]
[(3R,5aR,8aR,8bR)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-5a-methyl-4,5,5a,7,8,8b-hexahydro-3H-naphtho[1,8-cd][1,2]oxazol-8a(6H)-yl]methyl-acetat [German] [ACD/IUPAC Name]
3H-Naphth[1,8-cd]isoxazole-8a(6H)-methanol, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4,5,5a,7,8,8b-hexahydro-5a-methyl-, acetate (ester), (3R,5aR,8aR,8bR)- [ACD/Index Name]
Acétate de [(3R,5aR,8aR,8bR)-3-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}-5a-méthyl-4,5,5a,7,8,8b-hexahydro-3H-naphto[1,8-cd][1,2]oxazol-8a(6H)-yl]méthyle [French] [ACD/IUPAC 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: 403.2±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.7±30.4 °C
Index of Refraction: 1.528
Molar Refractivity: 104.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5752.29
ACD/KOC (pH 5.5): 17095.68
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5752.29
ACD/KOC (pH 7.4): 17095.68
Polar Surface Area: 57 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 32.5±7.0 dyne/cm
Molar Volume: 339.6±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.03863
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18924 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 :   2.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.956E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -3.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1883
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8598  (months      )
   Biowin4 (Primary Survey Model) :   3.0658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2993
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0469
 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):  0.00209 Pa (1.57E-005 mm Hg)
  Log Koa (Koawin est  ): 9.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.00176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0492 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1279 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.401E+005
      Log Koc:  5.644 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.820 (BCF = 6601)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        454  hours   (18.92 days)
    Half-Life from Model Lake :       5117  hours   (213.2 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.74  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       0.099           8.52         1000       
   Water     3.48            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 3.58e+003 hr




                    

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