ChemSpider 2D Image | 2-Methyl-2-propanyl N-methylglycinate | C7H15NO2

2-Methyl-2-propanyl N-methylglycinate

  • Molecular FormulaC7H15NO2
  • Average mass145.199 Da
  • Monoisotopic mass145.110275 Da
  • ChemSpider ID4246219

More details:

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

2-Methyl-2-propanyl N-methylglycinate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-methylglycinat [German] [ACD/IUPAC Name]
Glycine, N-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
N-Méthylglycinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
5616-81-9 [RN]
5616-81-9??
Methylamino-acetic acid tert-butyl ester
MFCD00080936 [MDL number]
MFCD05864597 [MDL number]
N-Methylglycine t-butyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 168.5±23.0 °C at 760 mmHg
    Vapour Pressure: 1.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.5±3.0 kJ/mol
    Flash Point: 55.7±22.6 °C
    Index of Refraction: 1.423
    Molar Refractivity: 39.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.47
    ACD/KOC (pH 7.4): 34.56
    Polar Surface Area: 38 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 27.6±3.0 dyne/cm
    Molar Volume: 156.4±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.929e+005
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2868e+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 :   1.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.763E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -4.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8225
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8308  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7570  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7759
   Biowin6 (MITI Non-Linear Model):   0.8024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5587
 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):  216 Pa (1.62 mm Hg)
  Log Koa (Koawin est  ): 4.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-008 
       Octanol/air (Koa) model:  1.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-007 
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  1.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4594 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.21
      Log Koc:  1.435 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      382.6  hours   (15.94 days)
    Half-Life from Model Lake :       4275  hours   (178.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.548           3.81         1000       
   Water     45.9            360          1000       
   Soil      53.4            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 344 hr

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