ChemSpider 2D Image | Ethyl tryptophanate | C13H16N2O2

Ethyl tryptophanate

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID118571

More details:






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

ethyl 2-amino-3-(1H-indol-3-yl)propanoate
Ethyl tryptophanate [ACD/IUPAC Name]
Ethyltryptophanat [German] [ACD/IUPAC Name]
Tryptophan, ethyl ester [ACD/Index Name]
Tryptophanate d'éthyle [French] [ACD/IUPAC Name]
2899-28-7 [RN]
6519-66-0 [RN]
6519-67-1 [RN]
67645-67-4 [RN]
DL-tryptophan ethyl ester
More...

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

EU-0038801 [DBID]
NSC34499 [DBID]
NSC401579 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 401.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.4±24.6 °C
Index of Refraction: 1.619
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 5.09
ACD/KOC (pH 7.4): 90.11
Polar Surface Area: 68 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 191.7±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  1.347e+004
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2884.6 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.241E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -9.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0196
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3827
   Biowin6 (MITI Non-Linear Model):   0.2327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3669
 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):  0.00393 Pa (2.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000763 
       Octanol/air (Koa) model:  0.0271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0268 
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  0.684 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.6899 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3638
      Log Koc:  3.561 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.517 (BCF = 3.288)
       log Kow used: 1.58 (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:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000179        1.11         1000       
   Water     28.1            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 660 hr




                    

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