Found 9 results

Search term: MF = 'C_{25}H_{43}NO_{5}SSi'
ChemSpider 2D Image | Ethyl {(2R,3R)-2-[(phenylsulfonyl)methyl]-3-[(triisopropylsilyl)oxy]-1-piperidinyl}acetate | C25H43NO5SSi

Ethyl {(2R,3R)-2-[(phenylsulfonyl)methyl]-3-[(triisopropylsilyl)oxy]-1-piperidinyl}acetate

  • Molecular FormulaC25H43NO5SSi
  • Average mass497.763 Da
  • Monoisotopic mass497.263123 Da
  • ChemSpider ID9550337

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{(2R,3R)-2-[(Phénylsulfonyl)méthyl]-3-[(triisopropylsilyl)oxy]-1-pipéridinyl}acétate d'éthyle [French] [ACD/IUPAC Name]
1-Piperidineacetic acid, 2-[(phenylsulfonyl)methyl]-3-[[tris(1-methylethyl)silyl]oxy]-, ethyl ester, (2R,3R)- [ACD/Index Name]
262282-71-3 [RN]
Ethyl (2R,3R)-2-[(phenylsulfonyl)methyl]-3-[[tris(1-methylethyl)silyl]oxy]-1-piperidineacetate
Ethyl {(2R,3R)-2-[(phenylsulfonyl)methyl]-3-[(triisopropylsilyl)oxy]-1-piperidinyl}acetate [ACD/IUPAC Name]
Ethyl-{(2R,3R)-2-[(phenylsulfonyl)methyl]-3-[(triisopropylsilyl)oxy]-1-piperidinyl}acetat [German] [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: 558.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.7±30.1 °C
Index of Refraction: 1.518
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 543.29
ACD/KOC (pH 5.5): 1349.72
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 8705.44
ACD/KOC (pH 7.4): 21627.21
Polar Surface Area: 81 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 454.3±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-011  (Modified Grain method)
    Subcooled liquid VP: 7.81E-009 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):  0.2521
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.001 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 :   6.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -8.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6076
   Biowin2 (Non-Linear Model)     :   0.4004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0066  (months      )
   Biowin4 (Primary Survey Model) :   3.0754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3856
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5836
 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):  1.04E-006 Pa (7.81E-009 mm Hg)
  Log Koa (Koawin est  ): 13.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8473 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.456E+006
      Log Koc:  6.163 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.335 (BCF = 2165)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+007  hours   (8.465E+005 days)
    Half-Life from Model Lake : 2.216E+008  hours   (9.234E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0168          1.76         1000       
   Water     6.21            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  31.7            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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