ChemSpider 2D Image | AC-TRP-OME | C14H16N2O3

AC-TRP-OME

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID92440
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2824-57-9 [RN]
AC-TRP-OME
L-Tryptophan, N-acetyl-, methyl ester [ACD/Index Name]
Methyl N-acetyltryptophanate [ACD/IUPAC Name]
Methyl-N-acetyltryptophanat [German] [ACD/IUPAC Name]
MFCD02728656 [MDL number]
N-Acetyl-L-tryptophan methyl ester
N-Acétyltryptophanate de méthyle [French] [ACD/IUPAC Name]
Tryptophan, N-acetyl-, methyl ester [ACD/Index Name]
Tryptophan, N-acetyl-, methyl ester, L-
More...

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

MUP4Y18ZQ5 [DBID]
UNII:MUP4Y18ZQ5 [DBID]
UNII-MUP4Y18ZQ5 [DBID]
ZINC00107108 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 512.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.5±27.3 °C
    Index of Refraction: 1.599
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.84
    ACD/KOC (pH 5.5): 165.55
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.84
    ACD/KOC (pH 7.4): 165.55
    Polar Surface Area: 71 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 210.5±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) =  1.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  454.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  191.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.93E-009  (Modified Grain method)
        Subcooled liquid VP: 3.84E-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):  1020
           log Kow used: 1.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4495.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.06E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.327E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.53  (KowWin est)
      Log Kaw used:  -12.075  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.605
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0626
       Biowin2 (Non-Linear Model)     :   0.9987
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6351  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8381  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3437
       Biowin6 (MITI Non-Linear Model):   0.2242
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4839
     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):  5.12E-005 Pa (3.84E-007 mm Hg)
      Log Koa (Koawin est  ): 13.605
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0586 
           Octanol/air (Koa) model:  9.89 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.679 
           Mackay model           :  0.824 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 210.0013 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.611 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1678
          Log Koc:  3.225 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
      Kb Half-Life at pH 8:     173.333  days   
      Kb Half-Life at pH 7:       4.746  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.479 (BCF = 3.015)
           log Kow used: 1.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.585E+010  hours   (1.911E+009 days)
        Half-Life from Model Lake : 5.002E+011  hours   (2.084E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.98  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       9.23e-007       1.22         1000       
       Water     32.3            900          1000       
       Soil      67.6            1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.2e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement