Found 22 results

Search term: MF = 'C_{25}H_{39}NO_{3}Si'
ChemSpider 2D Image | Benzyl (2S,3R)-2-methyl-3-[(triisopropylsilyl)oxy]-6-vinyl-3,4-dihydro-1(2H)-pyridinecarboxylate | C25H39NO3Si

Benzyl (2S,3R)-2-methyl-3-[(triisopropylsilyl)oxy]-6-vinyl-3,4-dihydro-1(2H)-pyridinecarboxylate

  • Molecular FormulaC25H39NO3Si
  • Average mass429.668 Da
  • Monoisotopic mass429.269928 Da
  • ChemSpider ID8916587

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2-Méthyl-3-[(triisopropylsilyl)oxy]-6-vinyl-3,4-dihydro-1(2H)-pyridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
1(2H)-Pyridinecarboxylic acid, 6-ethenyl-3,4-dihydro-2-methyl-3-[[tris(1-methylethyl)silyl]oxy]-, phenylmethyl ester, (2S,3R)- [ACD/Index Name]
Benzyl (2S,3R)-2-methyl-3-[(triisopropylsilyl)oxy]-6-vinyl-3,4-dihydro-1(2H)-pyridinecarboxylate [ACD/IUPAC Name]
Benzyl-(2S,3R)-2-methyl-3-[(triisopropylsilyl)oxy]-6-vinyl-3,4-dihydro-1(2H)-pyridincarboxylat [German] [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: 488.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.3±28.7 °C
Index of Refraction: 1.517
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49850.94
ACD/KOC (pH 5.5): 80200.43
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49850.94
ACD/KOC (pH 7.4): 80200.43
Polar Surface Area: 39 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 34.9±5.0 dyne/cm
Molar Volume: 423.9±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) =  8.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-008  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  0.0001986
       log Kow used: 8.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030838 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 :   4.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.081E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.20  (KowWin est)
  Log Kaw used:  -5.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7506
   Biowin2 (Non-Linear Model)     :   0.4294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2249  (months      )
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7040
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8200
 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):  0.000123 Pa (9.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7502 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.432E+006
      Log Koc:  6.871 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.112E-020  L/mol-sec
  Kb Half-Life at pH 8: 3.593E+017  years  
  Kb Half-Life at pH 7: 3.593E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.166 (BCF = 1464)
       log Kow used: 8.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.432E+004  hours   (1013 days)
    Half-Life from Model Lake : 2.655E+005  hours   (1.106E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0123          1.34         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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