ChemSpider 2D Image | Benzyl L-tryptophanate | C18H18N2O2

Benzyl L-tryptophanate

  • Molecular FormulaC18H18N2O2
  • Average mass294.348 Da
  • Monoisotopic mass294.136841 Da
  • ChemSpider ID5379114

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4299-69-8 [RN]
Benzyl L-tryptophanate [ACD/IUPAC Name]
Benzyl-L-tryptophanat [German] [ACD/IUPAC Name]
L-Tryptophan Benzyl Ester
L-Tryptophan, phenylmethyl ester [ACD/Index Name]
L-Tryptophanate de benzyle [French] [ACD/IUPAC Name]
(L)-tryptophan benzyl ester
(S)-2-Amino-3-(1H-indol-3-yl)-propionic acid benzyl ester
(S)-Benzyl 2-amino-3-(1H-indol-3-yl)propanoate
[4299-69-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02683457 [DBID]
532029_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 250.1±25.9 °C
Index of Refraction: 1.660
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 14.77
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 41.64
ACD/KOC (pH 7.4): 438.39
Polar Surface Area: 68 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 235.9±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 4.97E-007 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):  551.1
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.231 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 :   5.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.574E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -10.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1182
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1336
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1541
 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):  6.63E-005 Pa (4.97E-007 mm Hg)
  Log Koa (Koawin est  ): 13.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0453 
       Octanol/air (Koa) model:  7.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.3677 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.933E+004
      Log Koc:  4.899 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.800  days   
  Kb Half-Life at pH 7:       1.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.454 (BCF = 28.43)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+009  hours   (8.175E+007 days)
    Half-Life from Model Lake :  2.14E+010  hours   (8.918E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.28e-005       1.09         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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