ChemSpider 2D Image | tert-Butyl glycinate | C6H13NO2

tert-Butyl glycinate

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID133449

More details:

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

[(tert-Butoxycarbonyl)methyl]amine
1,1-Dimethylethyl glycinate
2-Methyl-2-propanyl glycinate [ACD/IUPAC Name]
2-Methyl-2-propanylglycinat [German] [ACD/IUPAC Name]
6456-74-2 [RN]
Glycinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Glycine tert-Butyl Este
Glycine, 1,1-dimethylethyl ester [ACD/Index Name]
Glycin-tert-butyl ester
tert-butyl 2-aminoacetate
More...

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

MFCD00038194 [DBID]
MFCD00058255 [DBID] [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 145.7±13.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 20.7±17.4 °C
Index of Refraction: 1.434
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.01
Polar Surface Area: 52 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 134.8±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.51e+005
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7646e+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 :   8.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.954E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -4.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8618  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7773  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8172
   Biowin6 (MITI Non-Linear Model):   0.8566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6383
 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):  269 Pa (2.02 mm Hg)
  Log Koa (Koawin est  ): 4.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  1.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-007 
       Mackay model           :  8.91E-007 
       Octanol/air (Koa) model:  1.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1946 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.64
      Log Koc:  1.293 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.906E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.583  days   
  Kb Half-Life at pH 7:     135.826  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      797.6  hours   (33.23 days)
    Half-Life from Model Lake :       8797  hours   (366.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            10.6         1000       
   Water     46.7            360          1000       
   Soil      51.9            720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 350 hr

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