ChemSpider 2D Image | Ethyl N-tert-butylglycinate | C8H17NO2

Ethyl N-tert-butylglycinate

  • Molecular FormulaC8H17NO2
  • Average mass159.226 Da
  • Monoisotopic mass159.125931 Da
  • ChemSpider ID2057720

More details:






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

37885-76-0 [RN]
ethyl 2-(tert-butylamino)acetate
Ethyl N-(2-methyl-2-propanyl)glycinate [ACD/IUPAC Name]
Ethyl N-tert-butylglycinate
Ethyl-N-(2-methyl-2-propanyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(1,1-dimethylethyl)-, ethyl ester [ACD/Index Name]
N-(2-Méthyl-2-propanyl)glycinate d'éthyle [French] [ACD/IUPAC Name]
[37885-76-0]
AC1MCRPR
AC1Q34ZZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00239220 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 190.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 69.2±22.6 °C
Index of Refraction: 1.428
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 39.14
Polar Surface Area: 38 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 172.9±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.647  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.366e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6835e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -3.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8158
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7835
   Biowin6 (MITI Non-Linear Model):   0.8063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5847
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  78.5 Pa (0.589 mm Hg)
  Log Koa (Koawin est  ): 5.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E-008 
       Octanol/air (Koa) model:  4.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-006 
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  3.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8562 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.19
      Log Koc:  1.701 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.240 (BCF = 1.739)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      302.8  hours   (12.62 days)
    Half-Life from Model Lake :       3409  hours   (142.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.519           3.78         1000       
   Water     42.1            360          1000       
   Soil      57.3            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 359 hr




                    

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