ChemSpider 2D Image | Ac-Trp-OEt | C15H18N2O3

Ac-Trp-OEt

  • Molecular FormulaC15H18N2O3
  • Average mass274.315 Da
  • Monoisotopic mass274.131744 Da
  • ChemSpider ID269517

More details:

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

Ac-Trp-OEt
Ethyl N-acetyltryptophanate [ACD/IUPAC Name]
Ethyl-N-acetyltryptophanat [German] [ACD/IUPAC Name]
N-Acetyl-L-tryptophan Ethyl Ester
N-Acétyltryptophanate d'éthyle [French] [ACD/IUPAC Name]
Tryptophan, N-acetyl-, ethyl ester [ACD/Index Name]
219-190-3 [EINECS]
2382-80-1 [RN]
42717-06-6 [RN]
Acetyl-L-tryptophan ethyl ester
More...

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

3779MVZ8JX [DBID]
NSC201443 [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: 517.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.8±27.3 °C
Index of Refraction: 1.590
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.35
ACD/KOC (pH 5.5): 257.21
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.35
ACD/KOC (pH 7.4): 257.21
Polar Surface Area: 71 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 227.0±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  323.5
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1375.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.437E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -11.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0559
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8178  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3514
   Biowin6 (MITI Non-Linear Model):   0.2285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4579
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 13.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.4454 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3096
      Log Koc:  3.491 

 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 = 0.857 (BCF = 7.202)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.552E+010  hours   (1.48E+009 days)
    Half-Life from Model Lake : 3.875E+011  hours   (1.615E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       1.78e-006       1.21         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

Click to predict properties on the Chemicalize site


Advertisement