Found 33 results

Search term: MF = 'C_{17}H_{33}NO_{5}Si'
ChemSpider 2D Image | 2-Ethyl 1-(2-methyl-2-propanyl) (2R,3R)-3-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-1,2-aziridinedicarboxylate | C17H33NO5Si

2-Ethyl 1-(2-methyl-2-propanyl) (2R,3R)-3-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-1,2-aziridinedicarboxylate

  • Molecular FormulaC17H33NO5Si
  • Average mass359.533 Da
  • Monoisotopic mass359.212799 Da
  • ChemSpider ID8841550

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2R,3R)-3-({[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)-1,2-aziridinedicarboxylate de 2-éthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,2-Aziridinedicarboxylic acid, 3-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-, 1-(1,1-dimethylethyl) 2-ethyl ester, (2R,3R)- [ACD/Index Name]
2-Ethyl 1-(2-methyl-2-propanyl) (2R,3R)-3-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-1,2-aziridinedicarboxylate [ACD/IUPAC Name]
2-Ethyl-1-(2-methyl-2-propanyl)-(2R,3R)-3-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-1,2-aziridindicarboxylat [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: 374.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.3±23.7 °C
Index of Refraction: 1.465
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.23
ACD/KOC (pH 5.5): 2362.26
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.23
ACD/KOC (pH 7.4): 2362.26
Polar Surface Area: 65 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 347.9±3.0 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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000289 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):  0.3819
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.89 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 :   8.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.972E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -6.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4622
   Biowin2 (Non-Linear Model)     :   0.3883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0739  (months      )
   Biowin4 (Primary Survey Model) :   3.4447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2458
 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):  0.0385 Pa (0.000289 mm Hg)
  Log Koa (Koawin est  ): 11.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-005 
       Octanol/air (Koa) model:  0.0514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0028 
       Mackay model           :  0.00619 
       Octanol/air (Koa) model:  0.804 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0361 E-12 cm3/molecule-sec
      Half-Life =     0.762 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0045 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5446
      Log Koc:  3.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.044 (BCF = 1106)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+005  hours   (5461 days)
    Half-Life from Model Lake :  1.43E+006  hours   (5.958E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.031           18.3         1000       
   Water     6.96            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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