ChemSpider 2D Image | Methyl N,N,2-trimethylalaninate | C7H15NO2

Methyl N,N,2-trimethylalaninate

  • Molecular FormulaC7H15NO2
  • Average mass145.199 Da
  • Monoisotopic mass145.110275 Da
  • ChemSpider ID19431389

More details:

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

Alanine, N,N,2-trimethyl-, methyl ester [ACD/Index Name]
Methyl N,N,2-trimethylalaninate [ACD/IUPAC Name]
Methyl-N,N,2-trimethylalaninat [German] [ACD/IUPAC Name]
N,N,2-Triméthylalaninate de méthyle [French] [ACD/IUPAC Name]
140653-59-4 [RN]
DL-Alanine, N,N,2-triMethyl-, Methyl ester
METHYL 2-(DIMETHYLAMINO)-2-METHYLPROPANOATE
Methyl 2-dimethylamino-2-methylpropanoate
MFCD13881921
N,N,2-Trimethylalanine methyl ester

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

Density: 0.9±0.1 g/cm3
Boiling Point: 153.6±23.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 47.2±13.5 °C
Index of Refraction: 1.429
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 44.28
Polar Surface Area: 30 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 154.9±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.345e+005
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8554e+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 :   3.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.542E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -3.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4634
   Biowin2 (Non-Linear Model)     :   0.7465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6087
   Biowin6 (MITI Non-Linear Model):   0.6074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7990
 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):  543 Pa (4.07 mm Hg)
  Log Koa (Koawin est  ): 4.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-009 
       Octanol/air (Koa) model:  5.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-007 
       Mackay model           :  4.42E-007 
       Octanol/air (Koa) model:  4.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0818 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.71
      Log Koc:  1.295 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      231.8  hours   (9.658 days)
    Half-Life from Model Lake :       2630  hours   (109.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.361           3.72         1000       
   Water     53.5            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 545 hr

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