ChemSpider 2D Image | Methyl alpha-methyltryptophanate | C13H16N2O2

Methyl α-methyltryptophanate

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID2074022

More details:

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

Methyl α-methyltryptophanate [ACD/IUPAC Name]
Methyl-α-methyltryptophanat [German] [ACD/IUPAC Name]
Tryptophan, α-methyl-, methyl ester [ACD/Index Name]
α-Méthyltryptophanate de méthyle [French] [ACD/IUPAC Name]
?-Methyl-D,L-tryptophan Methyl Ester
¦Á-Methyl-D,L-tryptophan Methyl Ester
114524-80-0 [RN]
114567-34-9 [RN]
2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid methyl ester

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

Maybridge1_006684 [DBID]
MFCD00152138 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.3±23.7 °C
Index of Refraction: 1.620
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 3.35
ACD/KOC (pH 7.4): 52.92
Polar Surface Area: 68 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 191.4±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-006  (Modified Grain method)
    Subcooled liquid VP: 3.8E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.45e+004
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4236.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.923E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -9.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8357
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4519
   Biowin6 (MITI Non-Linear Model):   0.2489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0929
 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):  0.00507 Pa (3.8E-005 mm Hg)
  Log Koa (Koawin est  ): 11.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0452 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.5337 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2930
      Log Koc:  3.467 

 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 = 0.488 (BCF = 3.076)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+008  hours   (4.416E+006 days)
    Half-Life from Model Lake : 1.156E+009  hours   (4.817E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       9.75e-005       1.15         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr


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