ChemSpider 2D Image | Methyl 2-(trimethylsilyl)-1-aziridinecarboxylate | C7H15NO2Si

Methyl 2-(trimethylsilyl)-1-aziridinecarboxylate

  • Molecular FormulaC7H15NO2Si
  • Average mass173.285 Da
  • Monoisotopic mass173.087204 Da
  • ChemSpider ID10206213

More details:

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

1-Aziridinecarboxylic acid, 2-(trimethylsilyl)-, methyl ester [ACD/Index Name]
2-(Triméthylsilyl)-1-aziridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-(trimethylsilyl)-1-aziridinecarboxylate [ACD/IUPAC Name]
Methyl-2-(trimethylsilyl)-1-aziridincarboxylat [German] [ACD/IUPAC Name]
1-AZIRIDINECARBOXYLIC ACID,2-(TRIMETHYLSILYL)-,METHYL ESTER
91936-00-4 [RN]
methyl 2-(trimethylsilyl)aziridine-1-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 189.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 68.4±25.4 °C
Index of Refraction: 1.457
Molar Refractivity: 46.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.79
ACD/KOC (pH 5.5): 273.19
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.79
ACD/KOC (pH 7.4): 273.19
Polar Surface Area: 29 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 26.5±5.0 dyne/cm
Molar Volume: 172.2±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1022
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.521E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -4.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7446
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1869
   Biowin6 (MITI Non-Linear Model):   0.1332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4372
 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):  137 Pa (1.03 mm Hg)
  Log Koa (Koawin est  ): 7.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-008 
       Octanol/air (Koa) model:  2.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-007 
       Mackay model           :  1.75E-006 
       Octanol/air (Koa) model:  0.000223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3676 E-12 cm3/molecule-sec
      Half-Life =     2.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.71
      Log Koc:  1.990 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.164E-015  L/mol-sec
  Kb Half-Life at pH 8: 1.887E+013  years  
  Kb Half-Life at pH 7: 1.887E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.890 (BCF = 7.77)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3048  hours   (127 days)
    Half-Life from Model Lake : 3.336E+004  hours   (1390 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       2.01            58.8         1000       
   Water     26.9            360          1000       
   Soil      71              720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 524 hr

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