ChemSpider 2D Image | Ethyl N-(2-cyanoethyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate | C12H20N2O4

Ethyl N-(2-cyanoethyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate

  • Molecular FormulaC12H20N2O4
  • Average mass256.298 Da
  • Monoisotopic mass256.142303 Da
  • ChemSpider ID8396219

More details:

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

Ethyl N-(2-cyanoethyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate [ACD/IUPAC Name]
Ethyl-N-(2-cyanethyl)-N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-(2-cyanoethyl)-N-[(1,1-dimethylethoxy)carbonyl]-, ethyl ester [ACD/Index Name]
N-(2-Cyanoéthyl)-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}glycinate d'éthyle [French] [ACD/IUPAC Name]
[266353-18-8] [RN]
[tert-Butoxycarbonyl-(2-cyano-ethyl)-amino]-acetic acid ethyl ester
266353-18-8 [RN]
Ethyl 2-((tert-butoxycarbonyl)(2-cyanoethyl)amino)acetate
ETHYL 2-[(TERT-BUTOXYCARBONYL)(2-CYANOETHYL)AMINO]ACETATE
ETHYL 2-{[(TERT-BUTOXY)CARBONYL](2-CYANOETHYL)AMINO}ACETATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 368.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 176.4±25.9 °C
    Index of Refraction: 1.465
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.07
    ACD/KOC (pH 5.5): 397.77
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.07
    ACD/KOC (pH 7.4): 397.77
    Polar Surface Area: 80 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 234.3±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000609  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  363.3
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8184.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.653E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -9.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0023
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5885
   Biowin6 (MITI Non-Linear Model):   0.6035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4594
 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):  0.0812 Pa (0.000609 mm Hg)
  Log Koa (Koawin est  ): 10.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-005 
       Octanol/air (Koa) model:  0.0228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3939 E-12 cm3/molecule-sec
      Half-Life =     1.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.78
      Log Koc:  1.731 

 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 = 0.665 (BCF = 4.62)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.047E+007  hours   (2.52E+006 days)
    Half-Life from Model Lake : 6.597E+008  hours   (2.749E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000162        47.6         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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